3-methanesulfonyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 72150
• Molecular Formular: C3H6N4O2S
• Molecular Mass: 162.17034
• Monoisotopic Mass: 162.02114645
• SMILES: c1([nH]nc(n1)S(=O)(=O)C)N
• Canonical SMILES: Nc1[nH]nc(n1)S(=O)(=O)C
• InChI: InChI=1S/C3H6N4O2S/c1-10(8,9)3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
• InChIKey: QLBGRINOCGRGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-1H-1,2,4-triazol-5-amine; 5-methanesulfonyl-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-methanesulfonyl-2H-1,2,4-triazol-3-amine; 5-methanesulfonyl-4H-1,2,4-triazol-3-amine
• Synonyms: 3-(Methylsulfonyl)-1H-1,2,4-triazol-5-amine; 5-methanesulfonyl-4H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD01117560; MFCD07656560
• PubChem SID: 162037301
• PubChem CID: 4666716

CALCULATED PROPERTIES

• Acid pKa: 5.393102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0225844
• LogD (pH = 7.4): -2.6084082
• Log P: -1.7257932
• Molar Refractivity: 36.8796 cm^3
• Polarizability: 13.624747 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -1.667

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%