2-{[5-(thiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl}acetic acid

• ChemBase ID: 248817
• Molecular Formular: C9H7N3O2S2
• Molecular Mass: 253.30078
• Monoisotopic Mass: 252.99796848
• SMILES: n1c(c2sccc2)cnnc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nncc(n1)c1cccs1
• InChI: InChI=1S/C9H7N3O2S2/c13-8(14)5-16-9-11-6(4-10-12-9)7-2-1-3-15-7/h1-4H,5H2,(H,13,14)
• InChIKey: JSXXSHGRFHBECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(thiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(thiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl}acetic acid
• Synonyms: [(5-thien-2-yl-1,2,4-triazin-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06655577
• PubChem SID: 164304727
• PubChem CID: 6417104

CALCULATED PROPERTIES

• Acid pKa: 3.858006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2923584
• LogD (pH = 7.4): -1.880941
• Log P: 1.3538418
• Molar Refractivity: 63.1768 cm^3
• Polarizability: 24.603947 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.196

Product Information

• Purity: 95%