3-{5-oxo-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid

• ChemBase ID: 862297
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: n1(c(=O)[nH]nc1COC(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(OCc1n[nH]c(=O)n1c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C13H15N3O4/c1-8(2)20-7-11-14-15-13(19)16(11)10-5-3-4-9(6-10)12(17)18/h3-6,8H,7H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: KXGTYBCRKONZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-oxo-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 3-[3-(isopropoxymethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoic acid
• Synonyms: 3-[3-(isopropoxymethyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.893134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.033891186
• LogD (pH = 7.4): -1.6542974
• Log P: 1.5786204
• Molar Refractivity: 70.7169 cm^3
• Polarizability: 26.81457 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -2.83
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 5