N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopropanecarboxamide

• ChemBase ID: 682958
• Molecular Formular: C16H19ClN4OS
• Molecular Mass: 350.86626
• Monoisotopic Mass: 350.09680993
• SMILES: n1(c(nnc1CCNC(=O)C1CC1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)C1CC1
• InChI: InChI=1S/C16H19ClN4OS/c1-21-14(7-8-18-15(22)12-5-6-12)19-20-16(21)23-10-11-3-2-4-13(17)9-11/h2-4,9,12H,5-8,10H2,1H3,(H,18,22)
• InChIKey: AMVZFAJLJGCJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropanecarboxamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.689743
• LogD (pH = 7.4): 2.689797
• Log P: 2.6897976
• Molar Refractivity: 95.1673 cm^3
• Polarizability: 35.947372 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -5.57
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7