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

• ChemBase ID: 286666
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: c1(nnc[nH]1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nnc[nH]1
• InChI: InChI=1S/C7H12N4/c1-2-6(4-8-3-1)7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11)
• InChIKey: IZHAMQUVVWJULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14640980; MFCD22056518
• PubChem SID: 180672197
• PubChem CID: 57004215

CALCULATED PROPERTIES

• Acid pKa: 10.731577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9090877
• LogD (pH = 7.4): -2.8869889
• Log P: -0.9672042
• Molar Refractivity: 43.9473 cm^3
• Polarizability: 16.19596 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.775

Product Information

• Purity: 95%