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

• ChemBase ID: 272356
• Molecular Formular: C10H18Cl2N4
• Molecular Mass: 265.18272
• Monoisotopic Mass: 264.09085196
• SMILES: n1(c(nnc1)C1CCNCC1)C1CC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1nncn1C1CC1.Cl.Cl
• InChI: InChI=1S/C10H16N4.2ClH/c1-2-9(1)14-7-12-13-10(14)8-3-5-11-6-4-8;;/h7-9,11H,1-6H2;2*1H
• InChIKey: UBBYHRXCFNDMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380661
• PubChem SID: 164328266
• PubChem CID: 50988271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4070334
• LogD (pH = 7.4): -2.6726005
• Log P: -0.18979265
• Molar Refractivity: 56.2092 cm^3
• Polarizability: 20.906874 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): -0.526

Product Information

• Purity: 95%