3-(1H-1,2,3-triazol-1-ylmethyl)piperidine hydrochloride

• ChemBase ID: 242161
• Molecular Formular: C8H15ClN4
• Molecular Mass: 202.6845
• Monoisotopic Mass: 202.09852418
• SMILES: n1nccn1CC1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)Cn1nncc1.Cl
• InChI: InChI=1S/C8H14N4.ClH/c1-2-8(6-9-3-1)7-12-5-4-10-11-12;/h4-5,8-9H,1-3,6-7H2;1H
• InChIKey: LIHJNKANQNRQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565991
• PubChem SID: 164298071
• PubChem CID: 71756950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0648985
• LogD (pH = 7.4): -2.5940855
• Log P: 0.1661457
• Molar Refractivity: 58.194 cm^3
• Polarizability: 18.02739 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.09

Product Information

• Purity: 95%