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

• ChemBase ID: 246921
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(n(c(nn1)C)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(n1C1CC1)C
• InChI: InChI=1S/C9H13N3O2/c1-3-14-9(13)8-11-10-6(2)12(8)7-4-5-7/h7H,3-5H2,1-2H3
• InChIKey: QAXNRCQXKDPJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18338217
• PubChem SID: 164302831
• PubChem CID: 63356106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24441583
• LogD (pH = 7.4): 0.24445872
• Log P: 0.24445927
• Molar Refractivity: 52.0287 cm^3
• Polarizability: 19.089184 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.402

Product Information

• Purity: 95%