5-formamido-1H-1,2,4-triazole-3-sulfonyl chloride

• ChemBase ID: 276086
• Molecular Formular: C3H3ClN4O3S
• Molecular Mass: 210.59892
• Monoisotopic Mass: 209.96143866
• SMILES: c1(S(=O)(=O)Cl)nc([nH]n1)NC=O
• Canonical SMILES: O=CNc1[nH]nc(n1)S(=O)(=O)Cl
• InChI: InChI=1S/C3H3ClN4O3S/c4-12(10,11)3-6-2(5-1-9)7-8-3/h1H,(H2,5,6,7,8,9)
• InChIKey: NIULPLSEUSDPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formamido-1H-1,2,4-triazole-3-sulfonyl chloride
• IUPAC Traditional name: 5-formamido-1H-1,2,4-triazole-3-sulfonyl chloride
• Synonyms: 5-formamido-1H-1,2,4-triazole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD11124871
• PubChem SID: 164331996
• PubChem CID: 10443117

CALCULATED PROPERTIES

• Acid pKa: 4.5968556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78743786
• LogD (pH = 7.4): -1.496074
• Log P: 0.08926088
• Molar Refractivity: 42.9055 cm^3
• Polarizability: 15.832784 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.115

Product Information

• Purity: 95%