1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 521589
• Molecular Formular: C15H14ClFN6OS2
• Molecular Mass: 412.8926632
• Monoisotopic Mass: 412.034307
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H14ClFN6OS2/c1-9-19-21-15(26-9)25-5-4-18-14(24)13-8-23(22-20-13)7-10-2-3-11(17)6-12(10)16/h2-3,6,8H,4-5,7H2,1H3,(H,18,24)
• InChIKey: VGCPBAFTGAEOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.711977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.704227
• LogD (pH = 7.4): 2.704211
• Log P: 2.7042298
• Molar Refractivity: 112.8516 cm^3
• Polarizability: 37.26868 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -6.11