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

• ChemBase ID: 269822
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: n1cnn(c1)CCCCCCl.Cl
• Canonical SMILES: ClCCCCCn1cncn1.Cl
• InChI: InChI=1S/C7H12ClN3.ClH/c8-4-2-1-3-5-11-7-9-6-10-11;/h6-7H,1-5H2;1H
• InChIKey: COSKZRRSOYFMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167154
• PubChem SID: 164325732
• PubChem CID: 50988465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.400722
• LogD (pH = 7.4): 1.400964
• Log P: 1.4009671
• Molar Refractivity: 57.5898 cm^3
• Polarizability: 17.236681 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%