4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 173133
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C1N(CCN(C1)c1ccc(cc1)OC)c1ccc(cc1)n1c(=O)[nH]nc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cn[nH]c1=O
• InChI: InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25)
• InChIKey: SEHQVBVJJRRRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2H-1,2,4-triazol-3-one
• Synonyms: 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one; 4-{[4-(4-Methyloxyphenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one

Database IDs

• CAS Number: 74853-07-9
• PubChem SID: 164229043
• PubChem CID: 4246597

CALCULATED PROPERTIES

• Acid pKa: 9.402884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9499164
• LogD (pH = 7.4): 2.9575715
• Log P: 2.9616897
• Molar Refractivity: 100.7898 cm^3
• Polarizability: 37.370148 Å^3
• Polar Surface Area: 60.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 270-277°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer