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

• ChemBase ID: 698088
• Molecular Formular: C12H11N7O2
• Molecular Mass: 285.26144
• Monoisotopic Mass: 285.09742263
• SMILES: n1c([nH]nc1N)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C12H11N7O2/c13-12-15-9(17-19-12)10(20)14-6-8-16-18-11(21-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,20)(H3,13,15,17,19)
• InChIKey: HKRZVYHVLQRBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9301767
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.30509344
• LogD (pH = 7.4): -0.41266766
• Log P: -0.30351898
• Molar Refractivity: 86.985 cm^3
• Polarizability: 27.155489 Å^3
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.07
• LOG S: -1.68
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 4