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

• ChemBase ID: 349155
• Molecular Formular: C16H15F3N6OS2
• Molecular Mass: 428.4551096
• Monoisotopic Mass: 428.07008579
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6OS2/c1-10-21-23-15(28-10)27-6-5-20-14(26)13-9-25(24-22-13)8-11-3-2-4-12(7-11)16(17,18)19/h2-4,7,9H,5-6,8H2,1H3,(H,20,26)
• InChIKey: AGLRVFVKVYUDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8353288
• LogD (pH = 7.4): 2.8353128
• Log P: 2.8353317
• Molar Refractivity: 113.8041 cm^3
• Polarizability: 36.82139 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -6.93
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7