{1-ethyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase ID: 628930
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(nc(n(n1)CC)CCCn1ncnc1)C(c1ccccc1)O
• Canonical SMILES: CCn1nc(nc1CCCn1cncn1)C(c1ccccc1)O
• InChI: InChI=1S/C16H20N6O/c1-2-22-14(9-6-10-21-12-17-11-18-21)19-16(20-22)15(23)13-7-4-3-5-8-13/h3-5,7-8,11-12,15,23H,2,6,9-10H2,1H3
• InChIKey: VZDYMHJIGQJCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-ethyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol
• IUPAC Traditional name: {1-ethyl-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl}(phenyl)methanol
• Synonyms: {1-ethyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5768867
• LogD (pH = 7.4): 1.5771854
• Log P: 1.5771936
• Molar Refractivity: 111.0401 cm^3
• Polarizability: 32.803436 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.14
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7