N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C16H17N7S — CID 28691528

IUPACN-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESC/C(=N\Nc1nc(SCc2ccncc2)n[nH]1)c1ccc(N)cc1
InChIInChI=1S/C16H17N7S/c1-11(13-2-4-14(17)5-3-13)20-21-15-19-16(23-22-15)24-10-12-6-8-18-9-7-12/h2-9H,10,17H2,1H3,(H2,19,21,22,23)/b20-11+
InChIKeyGRUIQNJJYUANRS-RGVLZGJSSA-N
MW339.43 g/mol
LogP2.91
Rot. Bonds6

About N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 28691528) has the molecular formula C16H17N7S and a molecular weight of 339.43 g/mol. Its IUPAC name is N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID28691528
Molecular FormulaC16H17N7S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC NameN-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESC/C(=N\Nc1nc(SCc2ccncc2)n[nH]1)c1ccc(N)cc1
InChIInChI=1S/C16H17N7S/c1-11(13-2-4-14(17)5-3-13)20-21-15-19-16(23-22-15)24-10-12-6-8-18-9-7-12/h2-9H,10,17H2,1H3,(H2,19,21,22,23)/b20-11+
InChIKeyGRUIQNJJYUANRS-RGVLZGJSSA-N
XLogP2.91
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914151
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913924
3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
CID 41177711
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369096
N-[(E)-1-pyridin-2-ylethylideneamino]-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914135
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 28915610
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076
methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6210253
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369520

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 28691528) is N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is C/C(=N\Nc1nc(SCc2ccncc2)n[nH]1)c1ccc(N)cc1.
What is the InChIKey of N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is GRUIQNJJYUANRS-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H17N7S/c1-11(13-2-4-14(17)5-3-13)20-21-15-19-16(23-22-15)24-10-12-6-8-18-9-7-12/h2-9H,10,17H2,1H3,(H2,19,21,22,23)/b20-11+.
What are the key properties of N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 339.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 28691528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).