1-(2-chloroethyl)-1H-1,2,4-triazole

• ChemBase ID: 307049
• Molecular Formular: C4H6ClN3
• Molecular Mass: 131.56354
• Monoisotopic Mass: 131.02502489
• SMILES: n1cnn(c1)CCCl
• Canonical SMILES: ClCCn1cncn1
• InChI: InChI=1S/C4H6ClN3/c5-1-2-8-4-6-3-7-8/h3-4H,1-2H2
• InChIKey: UBSIYQGXRKNEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3236-66-6
• MDL Number: MFCD03727263

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37883633
• LogD (pH = 7.4): 0.37907305
• Log P: 0.37907606
• Molar Refractivity: 43.4788 cm^3
• Polarizability: 11.769714 Å^3
• Polar Surface Area: 30.71 Å^2

PROPERTIES

Product Information

• Purity: 97%