4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 255419
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c1(n(cnn1)C)C1CCNCC1
• Canonical SMILES: Cn1cnnc1C1CCNCC1
• InChI: InChI=1S/C8H14N4/c1-12-6-10-11-8(12)7-2-4-9-5-3-7/h6-7,9H,2-5H2,1H3
• InChIKey: LBGLYAJNIDZGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• Synonyms: 4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

Database IDs

• CAS Number: 297172-18-0
• MDL Number: MFCD09055373
• PubChem SID: 164311329
• PubChem CID: 25658249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.872798
• LogD (pH = 7.4): -3.1402764
• Log P: -0.6553572
• Molar Refractivity: 48.998 cm^3
• Polarizability: 17.954218 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -1.26

Product Information

• Purity: 95%; 98%