5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

• ChemBase ID: 231445
• Molecular Formular: C9H6N4O4S
• Molecular Mass: 266.23334
• Monoisotopic Mass: 266.01097569
• SMILES: c1(c(Sc2ncn[nH]2)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Sc1ncn[nH]1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N4O4S/c14-8(15)6-3-5(13(16)17)1-2-7(6)18-9-10-4-11-12-9/h1-4H,(H,14,15)(H,10,11,12)
• InChIKey: ZSODAIZBVSEAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
• IUPAC Traditional name: 5-nitro-2-(2H-1,2,4-triazol-3-ylsulfanyl)benzoic acid
• Synonyms: 5-Nitro-2-(2H-[1,2,4]triazol-3-ylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD03965812
• PubChem SID: 164287355
• PubChem CID: 2388815

CALCULATED PROPERTIES

• Acid pKa: 2.8369467
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5591312
• LogD (pH = 7.4): -1.831089
• Log P: 2.0614767
• Molar Refractivity: 65.6578 cm^3
• Polarizability: 23.308693 Å^3
• Polar Surface Area: 124.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%