2-[5-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase ID: 683525
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: n1(nc(nc1CCO)c1ccncc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OCCc1nc(nn1c1ccccc1C(=O)O)c1ccncc1
• InChI: InChI=1S/C16H14N4O3/c21-10-7-14-18-15(11-5-8-17-9-6-11)19-20(14)13-4-2-1-3-12(13)16(22)23/h1-6,8-9,21H,7,10H2,(H,22,23)
• InChIKey: BMPNWQQMFHPVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC Traditional name: 2-[5-(2-hydroxyethyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]benzoic acid
• Synonyms: 2-[5-(2-hydroxyethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.510244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.50602657
• LogD (pH = 7.4): -1.8418324
• Log P: 1.2141294
• Molar Refractivity: 94.9465 cm^3
• Polarizability: 32.46018 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.81
• LOG S: -3.01
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 5