3-(1H-1,2,4-triazole-3-sulfonyl)propanoic acid

• ChemBase ID: 31980
• Molecular Formular: C5H7N3O4S
• Molecular Mass: 205.19178
• Monoisotopic Mass: 205.01572672
• SMILES: c1(S(=O)(=O)CCC(=O)O)nc[nH]n1
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1n[nH]cn1
• InChI: InChI=1S/C5H7N3O4S/c9-4(10)1-2-13(11,12)5-6-3-7-8-5/h3H,1-2H2,(H,9,10)(H,6,7,8)
• InChIKey: UMBLJVCSCURISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazole-3-sulfonyl)propanoic acid
• IUPAC Traditional name: 3-(1H-1,2,4-triazole-3-sulfonyl)propanoic acid
• Synonyms: 3-(1H-[1,2,4]Triazole-3-sulfonyl)-propionic acid

Database IDs

• MDL Number: MFCD11053211
• PubChem SID: 160995287
• PubChem CID: 25250411

CALCULATED PROPERTIES

• Acid pKa: 2.8464289
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6411774
• LogD (pH = 7.4): -5.132833
• Log P: -1.02281
• Molar Refractivity: 43.5701 cm^3
• Polarizability: 16.78865 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false