6-methyl-3-(thiophen-2-yl)-1,2,4-triazin-5-ol

• ChemBase ID: 42107
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: n1c(nnc(c1O)C)c1sccc1
• Canonical SMILES: Cc1nnc(nc1O)c1cccs1
• InChI: InChI=1S/C8H7N3OS/c1-5-8(12)9-7(11-10-5)6-3-2-4-13-6/h2-4H,1H3,(H,9,11,12)
• InChIKey: XIRCMTYSHZIXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(thiophen-2-yl)-1,2,4-triazin-5-ol
• IUPAC Traditional name: 6-methyl-3-(thiophen-2-yl)-1,2,4-triazin-5-ol
• Synonyms: 6-Methyl-3-(2-thienyl)-1,2,4-triazin-5-ol

Database IDs

• MDL Number: MFCD04117817
• PubChem SID: 162046870
• PubChem CID: 2764271

CALCULATED PROPERTIES

• Acid pKa: 12.05777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4497102
• LogD (pH = 7.4): 1.4497163
• Log P: 1.4497259
• Molar Refractivity: 61.7725 cm^3
• Polarizability: 19.0154 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294 °C; 292-294°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%