4-amino-3-(phenylamino)-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 80354
• Molecular Formular: C15H13N5OS
• Molecular Mass: 311.36162
• Monoisotopic Mass: 311.08408106
• SMILES: n1(c(nnc(c1=O)/C=C/c1cccs1)Nc1ccccc1)N
• Canonical SMILES: O=c1c(/C=C/c2cccs2)nnc(n1N)Nc1ccccc1
• InChI: InChI=1S/C15H13N5OS/c16-20-14(21)13(9-8-12-7-4-10-22-12)18-19-15(20)17-11-5-2-1-3-6-11/h1-10H,16H2,(H,17,19)
• InChIKey: VDQXNJQECCFRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(phenylamino)-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-3-(phenylamino)-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-5-one
• Synonyms: 4-amino-3-anilino-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one

Database IDs

• MDL Number: MFCD01312203
• PubChem SID: 162067474
• PubChem CID: 5708675

CALCULATED PROPERTIES

• Acid pKa: 19.839058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.96743
• LogD (pH = 7.4): 2.9676685
• Log P: 2.9676716
• Molar Refractivity: 88.814 cm^3
• Polarizability: 32.12269 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true