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

• ChemBase ID: 290370
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: O=c1n(c2ccccc2F)cn[nH]1
• Canonical SMILES: Fc1ccccc1n1cn[nH]c1=O
• InChI: InChI=1S/C8H6FN3O/c9-6-3-1-2-4-7(6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
• InChIKey: RUAZYMIYEVXDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1065074-15-8
• PubChem SID: 180675901
• PubChem CID: 46739088

CALCULATED PROPERTIES

• Acid pKa: 9.394107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4157281
• LogD (pH = 7.4): 1.41173
• Log P: 1.4157794
• Molar Refractivity: 43.5658 cm^3
• Polarizability: 16.10523 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%