{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 351290
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: n1(c(nc2c1cccc2)CO)c1cc(n2cnnc2)ccc1
• Canonical SMILES: OCc1nc2c(n1c1cccc(c1)n1cnnc1)cccc2
• InChI: InChI=1S/C16H13N5O/c22-9-16-19-14-6-1-2-7-15(14)21(16)13-5-3-4-12(8-13)20-10-17-18-11-20/h1-8,10-11,22H,9H2
• InChIKey: GHICPUPGBKSBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {1-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzodiazol-2-yl}methanol
• Synonyms: {1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2260716
• LogD (pH = 7.4): 1.2493622
• Log P: 1.249668
• Molar Refractivity: 104.2696 cm^3
• Polarizability: 33.611126 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.13
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 3