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

• ChemBase ID: 255726
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c1(n(cnn1)C)C1CNCCC1
• Canonical SMILES: Cn1cnnc1C1CCCNC1
• InChI: InChI=1S/C8H14N4/c1-12-6-10-11-8(12)7-3-2-4-9-5-7/h6-7,9H,2-5H2,1H3
• InChIKey: FJEIRKHYFRMBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 661470-61-7
• MDL Number: MFCD10686684
• PubChem SID: 164311636
• PubChem CID: 43810594

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.6565342
• Log P: -0.49944973
• Molar Refractivity: 48.844 cm^3
• Polarizability: 17.95393 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6844277

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.11

Product Information

• Purity: 95%