4-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 290391
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: O=c1n(c2ccc(Cl)cc2)cn[nH]1
• Canonical SMILES: Clc1ccc(cc1)n1cn[nH]c1=O
• InChI: InChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
• InChIKey: PMXUOAFWKPAZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(4-Chlorophenyl)-1H-1,2,4-triazol-5(4H)-one

Database IDs

• CAS Number: 5097-86-9
• PubChem SID: 180675922
• PubChem CID: 19689796

CALCULATED PROPERTIES

• Acid pKa: 9.402383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8770717
• LogD (pH = 7.4): 1.8731488
• Log P: 1.877122
• Molar Refractivity: 48.1542 cm^3
• Polarizability: 18.269173 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%