N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-(1H-1,2,3-triazol-1-yl)acetamide

• ChemBase ID: 678485
• Molecular Formular: C7H9N7O
• Molecular Mass: 207.19266
• Monoisotopic Mass: 207.08685794
• SMILES: n1c(cnn1C)NC(=O)Cn1nncc1
• Canonical SMILES: O=C(Cn1nncc1)Nc1cnn(n1)C
• InChI: InChI=1S/C7H9N7O/c1-13-9-4-6(11-13)10-7(15)5-14-3-2-8-12-14/h2-4H,5H2,1H3,(H,10,11,15)
• InChIKey: VDWLMHPWKNVUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-(1H-1,2,3-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2-(1,2,3-triazol-1-yl)acetamide
• Synonyms: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-(1H-1,2,3-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.72087634
• LogD (pH = 7.4): -0.7210217
• Log P: -0.7208673
• Molar Refractivity: 75.8258 cm^3
• Polarizability: 18.58472 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.21
• LOG S: -0.99
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 3