5-cyclohexyl-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 267174
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1c([nH]nc1C)C1CCCCC1
• Canonical SMILES: Cc1nc([nH]n1)C1CCCCC1
• InChI: InChI=1S/C9H15N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,10,11,12)
• InChIKey: GHTMHLSWGBWWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215125
• PubChem SID: 164323084
• PubChem CID: 43166839

CALCULATED PROPERTIES

• Acid pKa: 12.158519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3327754
• LogD (pH = 7.4): 2.3334708
• Log P: 2.3334873
• Molar Refractivity: 49.1868 cm^3
• Polarizability: 18.25556 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%