2-[3-(1-methoxypropyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetic acid

• ChemBase ID: 526469
• Molecular Formular: C8H13N3O4
• Molecular Mass: 215.20652
• Monoisotopic Mass: 215.09060591
• SMILES: n1(c(n[nH]c1=O)C(OC)CC)CC(=O)O
• Canonical SMILES: CCC(c1n[nH]c(=O)n1CC(=O)O)OC
• InChI: InChI=1S/C8H13N3O4/c1-3-5(15-2)7-9-10-8(14)11(7)4-6(12)13/h5H,3-4H2,1-2H3,(H,10,14)(H,12,13)
• InChIKey: DZLUNPQOWZURAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-methoxypropyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetic acid
• IUPAC Traditional name: [3-(1-methoxypropyl)-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid
• Synonyms: [3-(1-methoxypropyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7188485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.721648
• LogD (pH = 7.4): -3.240818
• Log P: 0.05896605
• Molar Refractivity: 49.6182 cm^3
• Polarizability: 19.229055 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: -0.09
• LOG S: -2.01
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 5