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

• ChemBase ID: 55842
• Molecular Formular: C10H20Cl2N4
• Molecular Mass: 267.1986
• Monoisotopic Mass: 266.10650202
• SMILES: C1NCCC(C1)c1n(cnn1)C(C)C.Cl.Cl
• Canonical SMILES: CC(n1cnnc1C1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C10H18N4.2ClH/c1-8(2)14-7-12-13-10(14)9-3-5-11-6-4-9;;/h7-9,11H,3-6H2,1-2H3;2*1H
• InChIKey: VETFLMZSJIMTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089418
• PubChem SID: 162060605
• PubChem CID: 50988292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0992308
• LogD (pH = 7.4): -2.364954
• Log P: 0.118025795
• Molar Refractivity: 58.1654 cm^3
• Polarizability: 21.632353 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -0.272

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%