2-[3-(furan-2-yl)-5-(1-hydroxypropyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 561663
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: n1c(nn(c1C(O)CC)CC(=O)O)c1occc1
• Canonical SMILES: CCC(c1nc(nn1CC(=O)O)c1ccco1)O
• InChI: InChI=1S/C11H13N3O4/c1-2-7(15)11-12-10(8-4-3-5-18-8)13-14(11)6-9(16)17/h3-5,7,15H,2,6H2,1H3,(H,16,17)
• InChIKey: FIDJWELJYAXHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-(1-hydroxypropyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-yl)-5-(1-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(2-furyl)-5-(1-hydroxypropyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1131525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36757585
• LogD (pH = 7.4): -2.0779686
• Log P: 1.0340477
• Molar Refractivity: 83.1829 cm^3
• Polarizability: 23.857553 Å^3
• Polar Surface Area: 101.38 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: 0.52
• LOG S: -1.08
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5