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

• ChemBase ID: 248682
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: c1(n(cnn1)C)C1CCC1
• Canonical SMILES: Cn1cnnc1C1CCC1
• InChI: InChI=1S/C7H11N3/c1-10-5-8-9-7(10)6-3-2-4-6/h5-6H,2-4H2,1H3
• InChIKey: VGHSKSBRYFQPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304592
• PubChem CID: 71758562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46464127
• LogD (pH = 7.4): 0.4654199
• Log P: 0.4654298
• Molar Refractivity: 40.5666 cm^3
• Polarizability: 14.588127 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.191

Product Information

• Purity: 95%