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

• ChemBase ID: 521018
• Molecular Formular: C17H17ClN4O2S
• Molecular Mass: 376.86048
• Monoisotopic Mass: 376.07607448
• SMILES: n1(c(nnc1CCNC(=O)c1occc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1ccco1
• InChI: InChI=1S/C17H17ClN4O2S/c1-22-15(7-8-19-16(23)14-6-3-9-24-14)20-21-17(22)25-11-12-4-2-5-13(18)10-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,23)
• InChIKey: VWZRAYQDWNOSIL-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]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.39
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.35

JChem

• Molar Refractivity: 100.8295 cm^3
• Polarizability: 37.431103 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.0242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.824368
• LogD (pH = 7.4): 2.8244216
• Log P: 2.8244226