5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine

C17H18N6S — CID 28693681

IUPAC5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N/Nc1nnc(SCc2ccccc2)n1N)c1ccccc1
InChIInChI=1S/C17H18N6S/c1-13(15-10-6-3-7-11-15)19-20-16-21-22-17(23(16)18)24-12-14-8-4-2-5-9-14/h2-11H,12,18H2,1H3,(H,20,21)/b19-13-
InChIKeyYGOLVAWCNOBVOU-UYRXBGFRSA-N
MW338.44 g/mol
LogP3.12
Rot. Bonds6

About 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine

5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 28693681) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID28693681
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESC/C(=N/Nc1nnc(SCc2ccccc2)n1N)c1ccccc1
InChIInChI=1S/C17H18N6S/c1-13(15-10-6-3-7-11-15)19-20-16-21-22-17(23(16)18)24-12-14-8-4-2-5-9-14/h2-11H,12,18H2,1H3,(H,20,21)/b19-13-
InChIKeyYGOLVAWCNOBVOU-UYRXBGFRSA-N
XLogP3.12
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076728
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(Z)-1-phenylpropylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076188
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076263
3-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 28922634
3-N-[(E)-1-(4-bromophenyl)ethylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076265
5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077281
2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17076301
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17076150
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17076082
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17076131

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine (CID 28693681) is 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine is C/C(=N/Nc1nnc(SCc2ccccc2)n1N)c1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is YGOLVAWCNOBVOU-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H18N6S/c1-13(15-10-6-3-7-11-15)19-20-16-21-22-17(23(16)18)24-12-14-8-4-2-5-9-14/h2-11H,12,18H2,1H3,(H,20,21)/b19-13-.
What are the key properties of 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine?
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 338.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 28693681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).