2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 247687
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: C1(C(C1)C(=O)O)c1nc[nH]n1
• Canonical SMILES: OC(=O)C1CC1c1n[nH]cn1
• InChI: InChI=1S/C6H7N3O2/c10-6(11)4-1-3(4)5-7-2-8-9-5/h2-4H,1H2,(H,10,11)(H,7,8,9)
• InChIKey: XSEMHAHPSXESOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD14641021
• PubChem SID: 164303597
• PubChem CID: 61361019

CALCULATED PROPERTIES

• Acid pKa: 3.4675033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9743643
• LogD (pH = 7.4): -3.3582218
• Log P: -0.10472638
• Molar Refractivity: 37.183 cm^3
• Polarizability: 13.54654 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.705

Product Information

• Purity: 95%