2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide

C19H21N7OS2 — CID 17076150

IUPAC2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CSc1nnc(N/N=C(\C)c2ccccc2)n1N
InChIInChI=1S/C19H21N7OS2/c1-13(14-8-4-3-5-9-14)22-23-18-24-25-19(26(18)20)29-12-17(27)21-15-10-6-7-11-16(15)28-2/h3-11H,12,20H2,1-2H3,(H,21,27)(H,23,24)/b22-13+
InChIKeyGVVAGQFHAQIMCG-LPYMAVHISA-N
MW427.56 g/mol
LogP3.28
Rot. Bonds8

About 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide

2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 17076150) has the molecular formula C19H21N7OS2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID17076150
Molecular FormulaC19H21N7OS2
Molecular Weight427.56 g/mol
Exact Mass427.12
IUPAC Name2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CSc1nnc(N/N=C(\C)c2ccccc2)n1N
InChIInChI=1S/C19H21N7OS2/c1-13(14-8-4-3-5-9-14)22-23-18-24-25-19(26(18)20)29-12-17(27)21-15-10-6-7-11-16(15)28-2/h3-11H,12,20H2,1-2H3,(H,21,27)(H,23,24)/b22-13+
InChIKeyGVVAGQFHAQIMCG-LPYMAVHISA-N
XLogP3.28
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17077256
2-[[4-amino-5-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076238
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17076082
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076554
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
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17077453
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17076149
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17076954
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17076638
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17076984
2-[[4-amino-5-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17076356

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide (CID 17076150) is 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CSc1nnc(N/N=C(\C)c2ccccc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is GVVAGQFHAQIMCG-LPYMAVHISA-N. The full InChI is InChI=1S/C19H21N7OS2/c1-13(14-8-4-3-5-9-14)22-23-18-24-25-19(26(18)20)29-12-17(27)21-15-10-6-7-11-16(15)28-2/h3-11H,12,20H2,1-2H3,(H,21,27)(H,23,24)/b22-13+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 427.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 17076150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).