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

• ChemBase ID: 849082
• Molecular Formular: C18H19ClN4OS2
• Molecular Mass: 406.95266
• Monoisotopic Mass: 406.06888093
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C18H19ClN4OS2/c1-12-6-7-15(26-12)17(24)20-9-8-16-21-22-18(23(16)2)25-11-13-4-3-5-14(19)10-13/h3-7,10H,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: YPDITEJRHHPKJK-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]-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-5-methylthiophene-2-carboxamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.570666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3228636
• LogD (pH = 7.4): 4.3229175
• Log P: 4.322918
• Molar Refractivity: 110.3848 cm^3
• Polarizability: 40.97479 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: 2.75
• LOG S: -7.7
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7