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

• ChemBase ID: 82148
• Molecular Formular: C10H10N4OS2
• Molecular Mass: 266.3426
• Monoisotopic Mass: 266.02960296
• SMILES: n1(c(=O)c(nnc1SC)/C=C/c1cccs1)N
• Canonical SMILES: CSc1nnc(c(=O)n1N)/C=C/c1cccs1
• InChI: InChI=1S/C10H10N4OS2/c1-16-10-13-12-8(9(15)14(10)11)5-4-7-3-2-6-17-7/h2-6H,11H2,1H3
• InChIKey: KWNAOUCQVBDDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01312634
• PubChem SID: 162069267
• PubChem CID: 5708923

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4337206
• LogD (pH = 7.4): 2.433891
• Log P: 2.4338932
• Molar Refractivity: 71.6015 cm^3
• Polarizability: 26.358038 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true