1-cyclohexyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 278087
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C9H13N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,14)
• InChIKey: OHQZQJMGYRDNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-cyclohexyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16666483
• PubChem SID: 164333997
• PubChem CID: 53621488

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0240963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5778194
• LogD (pH = 7.4): -1.6087526
• Log P: 1.8629338
• Molar Refractivity: 61.2168 cm^3
• Polarizability: 18.91696 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -1.78
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%