3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine dihydrochloride

• ChemBase ID: 271903
• Molecular Formular: C10H20Cl2N4
• Molecular Mass: 267.1986
• Monoisotopic Mass: 266.10650202
• SMILES: n1(c(nnc1)C1CNCCC1)C(C)C.Cl.Cl
• Canonical SMILES: CC(n1cnnc1C1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C10H18N4.2ClH/c1-8(2)14-7-12-13-10(14)9-4-3-5-11-6-9;;/h7-9,11H,3-6H2,1-2H3;2*1H
• InChIKey: NTPMHFIGSUQPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine dihydrochloride
• IUPAC Traditional name: 3-(4-isopropyl-1,2,4-triazol-3-yl)piperidine dihydrochloride
• Synonyms: 3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine dihydrochloride

Database IDs

• MDL Number: MFCD18089452
• PubChem SID: 164327813
• PubChem CID: 50988290

CALCULATED PROPERTIES

• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9106617
• LogD (pH = 7.4): -1.8806152
• Log P: 0.27393326
• Molar Refractivity: 58.0114 cm^3
• Polarizability: 21.632061 Å^3

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.122

Product Information

• Purity: 95%