3-(4-fluorophenyl)-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 93813
• Molecular Formular: C11H12FN3O
• Molecular Mass: 221.2308832
• Monoisotopic Mass: 221.09644024
• SMILES: n1(c(n[nH]c1=O)c1ccc(cc1)F)CCC
• Canonical SMILES: CCCn1c(=O)[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3O/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,14,16)
• InChIKey: FHDIQBZLXBPVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662860
• PubChem SID: 162080478
• PubChem CID: 2783300

CALCULATED PROPERTIES

• Acid pKa: 10.126186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.540015
• LogD (pH = 7.4): 2.5392706
• Log P: 2.5400243
• Molar Refractivity: 58.2218 cm^3
• Polarizability: 21.572987 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant