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

• ChemBase ID: 271418
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n1(c(nc(n1)C)C)C1CNCCC1
• Canonical SMILES: Cc1nn(c(n1)C)C1CCCNC1
• InChI: InChI=1S/C9H16N4/c1-7-11-8(2)13(12-7)9-4-3-5-10-6-9/h9-10H,3-6H2,1-2H3
• InChIKey: BAOHPMOOLLSPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)piperidine
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)piperidine
• Synonyms: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)piperidine

Database IDs

• MDL Number: MFCD14632028
• PubChem SID: 164327328
• PubChem CID: 61346564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8789499
• LogD (pH = 7.4): -1.7840173
• Log P: 0.42185494
• Molar Refractivity: 63.1362 cm^3
• Polarizability: 19.704504 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.074

Product Information

• Purity: 95%