1-benzyl-3,5-dichloro-1H-1,2,4-triazole

• ChemBase ID: 309454
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: n1c(n(nc1Cl)Cc1ccccc1)Cl
• Canonical SMILES: Clc1nc(nn1Cc1ccccc1)Cl
• InChI: InChI=1S/C9H7Cl2N3/c10-8-12-9(11)14(13-8)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: LPEUFQNMMYSQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1215295-78-5
• MDL Number: MFCD14702921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.261624
• LogD (pH = 7.4): 3.261624
• Log P: 3.261624
• Molar Refractivity: 69.2726 cm^3
• Polarizability: 21.645987 Å^3
• Polar Surface Area: 30.71 Å^2