ethyl 5-cyclopropyl-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 237590
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(nc([nH]n1)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(n1)C1CC1
• InChI: InChI=1S/C8H11N3O2/c1-2-13-8(12)7-9-6(10-11-7)5-3-4-5/h5H,2-4H2,1H3,(H,9,10,11)
• InChIKey: FXEFIXLGZNDYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyclopropyl-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyclopropyl-1H-1,2,4-triazole-3-carboxylate
• Synonyms: ethyl 5-cyclopropyl-1H-1,2,4-triazole-3-carboxylate

Database IDs

• MDL Number: MFCD18338211
• PubChem SID: 164293500
• PubChem CID: 63356061

CALCULATED PROPERTIES

• Acid pKa: 7.550492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2606661
• LogD (pH = 7.4): 1.040689
• Log P: 1.2644082
• Molar Refractivity: 47.1942 cm^3
• Polarizability: 17.333284 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%