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

• ChemBase ID: 297628
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: Cc1nnc(n1C1CCNCC1)C
• Canonical SMILES: Cc1nnc(n1C1CCNCC1)C
• InChI: InChI=1S/C9H16N4/c1-7-11-12-8(2)13(7)9-3-5-10-6-4-9/h9-10H,3-6H2,1-2H3
• InChIKey: XBPPPXAGUDHXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-4H-1,2,4-triazol-4-yl)piperidine
• IUPAC Traditional name: 4-(dimethyl-1,2,4-triazol-4-yl)piperidine
• Synonyms: 4-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)piperidine; 4-(3,5-二甲基-4H-1,2,4-三唑-4)哌啶

Database IDs

• CAS Number: 795310-52-0
• MDL Number: MFCD08061013
• PubChem SID: 180683159
• PubChem CID: 44721353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.220474
• LogD (pH = 7.4): -3.6044538
• Log P: -0.99211216
• Molar Refractivity: 53.1635 cm^3
• Polarizability: 19.716267 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%