4-butyl-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 44265
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(c(n[nH]c1=O)c1ccccc1)CCCC
• Canonical SMILES: CCCCn1c(n[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C12H15N3O/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)
• InChIKey: AQELBTNRMQGZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-butyl-5-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-Butyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• MDL Number: MFCD00098834
• PubChem SID: 162049028
• PubChem CID: 24213876

CALCULATED PROPERTIES

• Acid pKa: 10.126026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8418815
• LogD (pH = 7.4): 2.8411372
• Log P: 2.841891
• Molar Refractivity: 62.6064 cm^3
• Polarizability: 23.70342 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%