3-(chloromethyl)-5-methyl-4-propyl-4H-1,2,4-triazole hydrochloride

• ChemBase ID: 244910
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: n1(c(nnc1C)CCl)CCC.Cl
• Canonical SMILES: CCCn1c(C)nnc1CCl.Cl
• InChI: InChI=1S/C7H12ClN3.ClH/c1-3-4-11-6(2)9-10-7(11)5-8;/h3-5H2,1-2H3;1H
• InChIKey: XFALOFIYLMISQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-methyl-4-propyl-4H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole hydrochloride
• Synonyms: 3-(chloromethyl)-5-methyl-4-propyl-4H-1,2,4-triazole hydrochloride

Database IDs

• MDL Number: MFCD22741273
• PubChem SID: 164300820
• PubChem CID: 71757614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7802993
• LogD (pH = 7.4): 0.7807975
• Log P: 0.7808038
• Molar Refractivity: 47.0329 cm^3
• Polarizability: 17.171309 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.808

Product Information

• Purity: 95%