N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide

• ChemBase ID: 829954
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1c(n[nH]c1C)CNC(=O)C(Sc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SC(C(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H18N4OS/c1-9-4-6-12(7-5-9)20-10(2)14(19)15-8-13-16-11(3)17-18-13/h4-7,10H,8H2,1-3H3,(H,15,19)(H,16,17,18)
• InChIKey: DEQZIMBIEFWJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• Synonyms: 2-[(4-methylphenyl)thio]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3468928
• LogD (pH = 7.4): 2.3379009
• Log P: 2.34735
• Molar Refractivity: 82.7286 cm^3
• Polarizability: 30.996529 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.67
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5