1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 646045
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C8H11N3O3/c12-8(13)7-5-11(10-9-7)4-6-2-1-3-14-6/h5-6H,1-4H2,(H,12,13)
• InChIKey: AJAXVPMCOPZDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0243318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9582878
• LogD (pH = 7.4): -2.9894052
• Log P: 0.4822523
• Molar Refractivity: 58.4573 cm^3
• Polarizability: 17.85419 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.7
• LOG S: -0.04
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3