4-cyclopropyl-3-methyl-4H-1,2,4-triazole

• ChemBase ID: 246597
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: n1(c(nnc1)C)C1CC1
• Canonical SMILES: Cc1nncn1C1CC1
• InChI: InChI=1S/C6H9N3/c1-5-8-7-4-9(5)6-2-3-6/h4,6H,2-3H2,1H3
• InChIKey: PPOQYPIYKVSVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302507
• PubChem CID: 71695276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29448214
• LogD (pH = 7.4): -0.29338455
• Log P: -0.29337054
• Molar Refractivity: 35.7776 cm^3
• Polarizability: 12.7534895 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%