2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]acetic acid

• ChemBase ID: 249636
• Molecular Formular: C8H7N3O2S2
• Molecular Mass: 241.29008
• Monoisotopic Mass: 240.99796848
• SMILES: n1(c(nnc1S)c1sccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C8H7N3O2S2/c12-6(13)4-11-7(9-10-8(11)14)5-2-1-3-15-5/h1-3H,4H2,(H,10,14)(H,12,13)
• InChIKey: KWDQNZLKKJZMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]acetic acid
• IUPAC Traditional name: [3-sulfanyl-5-(thiophen-2-yl)-1,2,4-triazol-4-yl]acetic acid
• Synonyms: (3-mercapto-5-thien-2-yl-4H-1,2,4-triazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD07312773
• PubChem SID: 164305546
• PubChem CID: 4962553

CALCULATED PROPERTIES

• Acid pKa: 4.041513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29796168
• LogD (pH = 7.4): -2.143462
• Log P: 1.175359
• Molar Refractivity: 69.6849 cm^3
• Polarizability: 22.558043 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -1.2

Product Information

• Purity: 95%