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

• ChemBase ID: 244527
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: c1(nnn(c1)CCCC#N)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nn1)CCCC#N
• InChI: InChI=1S/C7H8N4O2/c8-3-1-2-4-11-5-6(7(12)13)9-10-11/h5H,1-2,4H2,(H,12,13)
• InChIKey: ZLPOSUFVPIZAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741211
• PubChem SID: 164300437
• PubChem CID: 71757531

CALCULATED PROPERTIES

• Acid pKa: 3.0245845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.315046
• LogD (pH = 7.4): -3.3463573
• Log P: 0.12526938
• Molar Refractivity: 54.7209 cm^3
• Polarizability: 15.971713 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.471

Product Information

• Purity: 95%