3-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride

• ChemBase ID: 55838
• Molecular Formular: C10H18Cl2N4
• Molecular Mass: 265.18272
• Monoisotopic Mass: 264.09085196
• SMILES: C1CNCC(C1)c1[nH]c(nn1)C1CC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)c1nnc([nH]1)C1CC1.Cl.Cl
• InChI: InChI=1S/C10H16N4.2ClH/c1-2-8(6-11-5-1)10-12-9(13-14-10)7-3-4-7;;/h7-8,11H,1-6H2,(H,12,13,14);2*1H
• InChIKey: HHOJPZROXSLQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride
• Synonyms: 3-(5-Cyclopropyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD19103472
• PubChem SID: 162060601
• PubChem CID: 56773800

CALCULATED PROPERTIES

• Acid pKa: 11.004872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.009681
• LogD (pH = 7.4): -2.0060885
• Log P: -0.024580283
• Molar Refractivity: 55.7872 cm^3
• Polarizability: 20.908941 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false