3,5-dichloro-1-(2-chloroethyl)-1H-1,2,4-triazole

• ChemBase ID: 121042
• Molecular Formular: C4H4Cl3N3
• Molecular Mass: 200.45366
• Monoisotopic Mass: 198.94708018
• SMILES: n1c(n(nc1Cl)CCCl)Cl
• Canonical SMILES: ClCCn1nc(nc1Cl)Cl
• InChI: InChI=1S/C4H4Cl3N3/c5-1-2-10-4(7)8-3(6)9-10/h1-2H2
• InChIKey: JSZSDQCDBPQPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1-(2-chloroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dichloro-1-(2-chloroethyl)-1,2,4-triazole
• Synonyms: 3,5-dichloro-1-(2-chloroethyl)-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162215395
• PubChem CID: 60179485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2016408
• LogD (pH = 7.4): 2.2016408
• Log P: 2.2016408
• Molar Refractivity: 54.0033 cm^3
• Polarizability: 15.954527 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true