N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 478437
• Molecular Formular: C13H13N7OS
• Molecular Mass: 315.35362
• Monoisotopic Mass: 315.09022907
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C13H13N7OS/c14-13-18-17-11(22-13)6-7-15-12(21)10-8-20(19-16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,14,18)(H,15,21)
• InChIKey: MKEXJRPDXQHWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.63177
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.80337346
• LogD (pH = 7.4): 0.803355
• Log P: 0.8033776
• Molar Refractivity: 84.5237 cm^3
• Polarizability: 30.76474 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -1.82
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5