1-benzyl-3-chloro-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 309315
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: [nH]1c(=O)n(nc1Cl)Cc1ccccc1
• Canonical SMILES: Clc1[nH]c(=O)n(n1)Cc1ccccc1
• InChI: InChI=1S/C9H8ClN3O/c10-8-11-9(14)13(12-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,14)
• InChIKey: UQCQVOVQFREQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-chloro-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-benzyl-5-chloro-4H-1,2,4-triazol-3-one
• Synonyms: 2-benzyl-5-chloro-2,4-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• CAS Number: 22354-89-8
• MDL Number: MFCD16556128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2381675
• LogD (pH = 7.4): 1.388278
• Log P: 2.3950174
• Molar Refractivity: 53.3879 cm^3
• Polarizability: 20.092096 Å^3
• Polar Surface Area: 44.7 Å^2