4-(1H-1,2,3-triazol-1-ylmethyl)piperidine hydrochloride

• ChemBase ID: 242843
• Molecular Formular: C8H15ClN4
• Molecular Mass: 202.6845
• Monoisotopic Mass: 202.09852418
• SMILES: n1nccn1CC1CCNCC1.Cl
• Canonical SMILES: N1CCC(CC1)Cn1ccnn1.Cl
• InChI: InChI=1S/C8H14N4.ClH/c1-3-9-4-2-8(1)7-12-6-5-10-11-12;/h5-6,8-9H,1-4,7H2;1H
• InChIKey: UVSZCXABWHAAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578523
• PubChem SID: 164298753
• PubChem CID: 71757090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.10689
• LogD (pH = 7.4): -2.6474497
• Log P: 0.124588974
• Molar Refractivity: 58.2928 cm^3
• Polarizability: 18.027391 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.299

Product Information

• Purity: 95%