5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine

C17H19N7S — CID 17076580

IUPAC5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N\Nc1nnc(SCc2cccc(C)c2)n1N)c1ccncc1
InChIInChI=1S/C17H19N7S/c1-12-4-3-5-14(10-12)11-25-17-23-22-16(24(17)18)21-20-13(2)15-6-8-19-9-7-15/h3-10H,11,18H2,1-2H3,(H,21,22)/b20-13+
InChIKeyWJSHQDQNFGFPRF-DEDYPNTBSA-N
MW353.46 g/mol
LogP2.82
Rot. Bonds6

About 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine

5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 17076580) has the molecular formula C17H19N7S and a molecular weight of 353.46 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID17076580
Molecular FormulaC17H19N7S
Molecular Weight353.46 g/mol
Exact Mass353.14
IUPAC Name5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N\Nc1nnc(SCc2cccc(C)c2)n1N)c1ccncc1
InChIInChI=1S/C17H19N7S/c1-12-4-3-5-14(10-12)11-25-17-23-22-16(24(17)18)21-20-13(2)15-6-8-19-9-7-15/h3-10H,11,18H2,1-2H3,(H,21,22)/b20-13+
InChIKeyWJSHQDQNFGFPRF-DEDYPNTBSA-N
XLogP2.82
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 28922634
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
3-hydrazinyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 17344814
2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 28875252
3-N-(cyclohexylideneamino)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077212
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082
3-N-[(E)-(4-bromophenyl)methylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17074606
5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076728
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17076601
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076554
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076265
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076596

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine (CID 17076580) is 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine is C/C(=N\Nc1nnc(SCc2cccc(C)c2)n1N)c1ccncc1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is WJSHQDQNFGFPRF-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H19N7S/c1-12-4-3-5-14(10-12)11-25-17-23-22-16(24(17)18)21-20-13(2)15-6-8-19-9-7-15/h3-10H,11,18H2,1-2H3,(H,21,22)/b20-13+.
What are the key properties of 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine?
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 353.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17076580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).