1-(5-chloropentyl)-3,5-dimethyl-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 269826
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: n1c(n(nc1C)CCCCCCl)C.Cl
• Canonical SMILES: ClCCCCCn1nc(nc1C)C.Cl
• InChI: InChI=1S/C9H16ClN3.ClH/c1-8-11-9(2)13(12-8)7-5-3-4-6-10;/h3-7H2,1-2H3;1H
• InChIKey: RRDPVVAFVWPKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropentyl)-3,5-dimethyl-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole hydrochloride
• Synonyms: 1-(5-chloropentyl)-3,5-dimethyl-1H-1,2,4-triazole hydrochloride

Database IDs

• MDL Number: MFCD17167155
• PubChem SID: 164325736
• PubChem CID: 50988186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0487306
• LogD (pH = 7.4): 2.0496702
• Log P: 2.0496821
• Molar Refractivity: 66.6549 cm^3
• Polarizability: 20.746305 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%