5-methyl-6-(4H-1,2,4-triazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 410334
• Molecular Formular: C10H9N5O
• Molecular Mass: 215.21136
• Monoisotopic Mass: 215.08070993
• SMILES: c1(=O)[nH]c2cc(n3cnnc3)c(cc2[nH]1)C
• Canonical SMILES: Cc1cc2[nH]c(=O)[nH]c2cc1n1cnnc1
• InChI: InChI=1S/C10H9N5O/c1-6-2-7-8(14-10(16)13-7)3-9(6)15-4-11-12-5-15/h2-5H,1H3,(H2,13,14,16)
• InChIKey: GSXDHGNFKHNZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-(4H-1,2,4-triazol-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-methyl-6-(1,2,4-triazol-4-yl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-methyl-6-(4H-1,2,4-triazol-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.979912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46140844
• LogD (pH = 7.4): 0.4615408
• Log P: 0.46154356
• Molar Refractivity: 73.2006 cm^3
• Polarizability: 21.746609 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -1.08
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 1