4-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid

• ChemBase ID: 228291
• Molecular Formular: C10H8N4O4S
• Molecular Mass: 280.25992
• Monoisotopic Mass: 280.02662576
• SMILES: c1(n(cnn1)C)Sc1c([N+](=O)[O-])cc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1nncn1C)C(=O)O
• InChI: InChI=1S/C10H8N4O4S/c1-13-5-11-12-10(13)19-8-3-2-6(9(15)16)4-7(8)14(17)18/h2-5H,1H3,(H,15,16)
• InChIKey: TVPOZQAJUXDKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
• Synonyms: 4-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-3-nitro-benzoic acid

Database IDs

• MDL Number: MFCD03150711
• PubChem SID: 164284201
• PubChem CID: 2342099

CALCULATED PROPERTIES

• Acid pKa: 3.6548364
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26015365
• LogD (pH = 7.4): -1.7369593
• Log P: 1.4728708
• Molar Refractivity: 70.864 cm^3
• Polarizability: 25.061499 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.08

Product Information

• Purity: 95%