5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine

C16H16N4S — CID 16756166

IUPAC5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine
SMILESCn1nc(SCc2ccccc2)nc1Nc1ccccc1
InChIInChI=1S/C16H16N4S/c1-20-15(17-14-10-6-3-7-11-14)18-16(19-20)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,17,18,19)
InChIKeyPKYCKIPXSMGBEO-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.85
Rot. Bonds5

About 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine

5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine (PubChem CID 16756166) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine
PubChem CID16756166
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine
SMILESCn1nc(SCc2ccccc2)nc1Nc1ccccc1
InChIInChI=1S/C16H16N4S/c1-20-15(17-14-10-6-3-7-11-14)18-16(19-20)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,17,18,19)
InChIKeyPKYCKIPXSMGBEO-UHFFFAOYSA-N
XLogP3.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Benzylthio)-N-(p-tolyl)-1H-1,2,4-triazol-3-amine
CID 9796214
3-Anilino-5-benzylthio-1,2,4-triazole
CID 9838682
5-(benzylsulfanyl)-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9900824
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757239
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757342
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-phenyl-4H-1,2,4-triazol-3-amine
CID 16756267
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757243
3-[(4-Methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 1778842
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9840569
5-[(cyclohexylmethyl)sulfanyl]-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9904508
N-(4-methylphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9948612
5-(benzylsulfanyl)-N-(2-phenylphenyl)-4H-1,2,4-triazol-3-amine
CID 16756053

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine (CID 16756166) is 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine is Cn1nc(SCc2ccccc2)nc1Nc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine?
The InChIKey is PKYCKIPXSMGBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-20-15(17-14-10-6-3-7-11-14)18-16(19-20)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,17,18,19).
What are the key properties of 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine?
5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine has a molecular weight of 296.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-methyl-N-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 16756166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).