4-(furan-2-ylmethyl)-3-(3-hydroxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 462348
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: n1(c(=O)[nH]nc1CCCO)Cc1occc1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1Cc1ccco1
• InChI: InChI=1S/C10H13N3O3/c14-5-1-4-9-11-12-10(15)13(9)7-8-3-2-6-16-8/h2-3,6,14H,1,4-5,7H2,(H,12,15)
• InChIKey: FSMKNCZFCUOKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-3-(3-hydroxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-(3-hydroxypropyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(2-furylmethyl)-5-(3-hydroxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15694904
• LogD (pH = 7.4): 0.15583196
• Log P: 0.1569633
• Molar Refractivity: 56.2224 cm^3
• Polarizability: 21.302788 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.949587

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.2
• Polar Surface Area: 84.05 Å^2
• Rotatable Bonds: 5