2-[(2-methylphenyl)sulfanyl]-N-(4H-1,2,4-triazol-4-yl)acetamide

• ChemBase ID: 578029
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: n1(cnnc1)NC(=O)CSc1c(C)cccc1
• Canonical SMILES: O=C(Nn1cnnc1)CSc1ccccc1C
• InChI: InChI=1S/C11H12N4OS/c1-9-4-2-3-5-10(9)17-6-11(16)14-15-7-12-13-8-15/h2-5,7-8H,6H2,1H3,(H,14,16)
• InChIKey: ADCWYSCBCXDJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)sulfanyl]-N-(4H-1,2,4-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(2-methylphenyl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
• Synonyms: 2-[(2-methylphenyl)thio]-N-4H-1,2,4-triazol-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.453901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14059217
• LogD (pH = 7.4): 0.14062703
• Log P: 0.14063092
• Molar Refractivity: 70.9522 cm^3
• Polarizability: 25.566086 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.05
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4