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

• ChemBase ID: 58314
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: n1ncn(c1C1CC1)C
• Canonical SMILES: Cn1cnnc1C1CC1
• InChI: InChI=1S/C6H9N3/c1-9-4-7-8-6(9)5-2-3-5/h4-5H,2-3H2,1H3
• InChIKey: CKCJRMRHECHTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1217862-57-1
• MDL Number: MFCD15146458
• PubChem SID: 162063077
• PubChem CID: 46318327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.020073077
• LogD (pH = 7.4): 0.020851221
• Log P: 0.020861153
• Molar Refractivity: 35.9656 cm^3
• Polarizability: 12.753033 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.368

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%