1-Phenyl-5-mercaptotetrazole

Details

• Internal ID: b387e2a6-c9cf-4d83-97b2-4445f4c532ac
• Taxonomy: Organoheterocyclic compounds > Azoles > Tetrazoles > Phenyltetrazoles and derivatives
• IUPAC Name: 1-phenyl-2H-tetrazole-5-thione
• InChI: InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
• InChI Key: GGZHVNZHFYCSEV-UHFFFAOYSA-N
• Popularity: 116 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆N₄S
• Molecular Weight: 178.22 g/mol
• Exact Mass: 178.03131738 g/mol
• Topological Polar Surface Area (TPSA): 72.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1-Phenyltetrazole-5-thiol
• 1-Phenyl-5-mercaptotetrazole
• Mercaptophenyltetrazole
• Phenylmercaptotetrazole
• 1-Phenyltetrazole-thiol
• 1H-Tetrazole-5-thiol, 1-phenyl-
• 2-Tetrazoline-5-thione, 1-phenyl-
• 5H-Tetrazole-5-thione, 1,2-dihydro-1-phenyl-
• 1PI3BD9U68
• DTXSID1052589
• RefChem:435658
• DTXCID2031162
• 201-710-5
• 1-Phenyl-1H-tetrazole-5-thiol
• 5-Mercapto-1-phenyltetrazole
• 1-Phenyltetrazoline-5-thione
• 1-phenyl-2H-tetrazole-5-thione
• 5-Mercapto-1-phenyl-1H-tetrazole
• 1-Phenyl-5-tetrazolethione
• 5-Mercapto-1-phenyltetrazol
• 1-phenyl-1H-1,2,3,4-tetrazole-5-thiol
• NSC 24018
• 1-Phenyl-5-mercapto-1,2,3,4-tetrazole
• 1-Phenyl-5-mercapto-1H-tetrazole
• MFCD00003129
• 1-Phenyl-5-thio-1H-tetrazole
• 1-Phenyl-1,2-dihydro-5H-tetrazole-5-thione
• CHEBI:79916
• 1-phenyl-2-tetrazoline-5-thione
• NSC-24018
• NSC-44916
• NSC-67819
• 1-phenyl-1,2,3,4-tetraazole-5-thiol
• 1,2,3,4-Tetrazole-5-thiol, 1-phenyl-
• WLN: T5NNNNJ AR& ESH
• 1-PHENYL-5-MERCAPTO-TETRAZOL
• 1-Phenyl-5-mercapto-1,3,4-tetrazole
• 5H-Tetrazole-5-thione,2-dihydro-1-phenyl-
• EINECS 201-710-5
• 1Ph5SHTetrazol
• 1-Phenyl-1H-tetrazole-5(2H)-thione
• 1-Phenyltetrazolethiol
• 5-Mercapto-1-phenyl-1,2,3,4-tetrazole
• A1BVY
• ACMC-20m5t3
• 1-phenyltetrazole-5-thione
• UNII-1PI3BD9U68
• SCHEMBL55212
• SCHEMBL55213
• SCHEMBL367379
• CHEMBL226652
• SCHEMBL5350158
• SCHEMBL8372491
• SCHEMBL8871134
• 1-Phenyl-1H-tetrazol-5-thiol
• GGZHVNZHFYCSEV-UHFFFAOYSA-
• 5-mercapto-l-phenyl-1H-tetrazole
• BCP05577
• NSC24018
• NSC44916
• NSC67819
• STR04238
• SBB007594
• STK292840
• tetrazole-5(2H)-thione, 1-phenyl-
• AKOS000119154
• AKOS000294827
• PS-4593
• 1-Phenyl-1H-tetrazole-5-thiol, 98%
• AC-10636
• PD148028
• ST009488
• 1-phenyl-5-thioxo-1,2,3,4-tetrazoline
• 1-PHENYL-1,2-TETRAZOLINE-5-THIONE
• DB-000390
• 1-phenyl-2H-1,2,3,4-tetrazole-5-thione
• CS-0067555
• NS00019854
• P0640
• T8234
• 1,2-dihydro-1-phenyl-5h-tetrazole-5-thione
• 1-phenyl-1,4-dihydro-5H-tetrazole-5-thione
• EN300-17719
• F15412
• F341759
• SR-01000389024
• SR-01000389024-1
• Q27149080
• F0264-0010
• F1324-0059
• 1-Phenyl-1H-tetrazole-5-thiol, for spectrophotometric det. of Pd, for the determination of Bi, >=97.0%

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9712	97.12%
Caco-2	+	0.8894	88.94%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7463	74.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9601	96.01%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9157	91.57%
P-glycoprotein inhibitior	-	0.9794	97.94%
P-glycoprotein substrate	-	0.9450	94.50%
CYP3A4 substrate	-	0.7043	70.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.5946	59.46%
CYP2C9 inhibition	-	0.5411	54.11%
CYP2C19 inhibition	+	0.7803	78.03%
CYP2D6 inhibition	-	0.8248	82.48%
CYP1A2 inhibition	+	0.8314	83.14%
CYP2C8 inhibition	-	0.5934	59.34%
CYP inhibitory promiscuity	+	0.9246	92.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Danger	0.5196	51.96%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.8955	89.55%
Skin irritation	-	0.5394	53.94%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7241	72.41%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.8699	86.99%
skin sensitisation	-	0.8545	85.45%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4792	47.92%
Acute Oral Toxicity (c)	III	0.6996	69.96%
Estrogen receptor binding	-	0.8333	83.33%
Androgen receptor binding	-	0.8697	86.97%
Thyroid receptor binding	-	0.5663	56.63%
Glucocorticoid receptor binding	-	0.7834	78.34%
Aromatase binding	-	0.5200	52.00%
PPAR gamma	-	0.6477	64.77%
Honey bee toxicity	-	0.9691	96.91%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8300	83.00%
Fish aquatic toxicity	+	0.9676	96.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.71%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.36%	98.95%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.99%	96.25%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.02%	94.08%
CHEMBL1781	P11387	DNA topoisomerase I	81.73%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 690730
• NPASS: NPC75999