3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 72147
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: c1([nH]nc(n1)SC)N
• Canonical SMILES: CSc1n[nH]c(n1)N
• InChI: InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
• InChIKey: XGWWZKBCQLBJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine; 5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine; 5-(methylsulfanyl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(methylsulfanyl)-2H-1,2,4-triazol-3-amine; 5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine; 5-(methylsulfanyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 3-(Methylthio)-1H-1,2,4-triazol-5-amine; 5-(Methylthio)-1H-1,2,4-triazol-3-amine; 5-(Methylsulphanyl)-1H-1,2,4-triazol-3-amine; 3-Amino-5-(methylthio)-1H-1,2,4-triazole; 3-Amino-5-methylthio-1H-1,2,4-triazole; 5-(methylsulfanyl)-4H-1,2,4-triazol-3-amine; 3-氨基-5-甲硫基-1H-1,2,4-三唑

Database IDs

• CAS Number: 45534-08-5
• EC Number: 256-242-4
• MDL Number: MFCD02090608; MFCD00005232
• PubChem SID: 162037300; 24851455
• PubChem CID: 78471

CALCULATED PROPERTIES

• Acid pKa: 9.450922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.061401967
• LogD (pH = 7.4): 0.058727257
• Log P: 0.062115327
• Molar Refractivity: 35.6349 cm^3
• Polarizability: 12.360904 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133 °C(lit.); 130-133°C; 134 - 136°C
• Hydrophobicity(logP): -0.863

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C3H6N4S

DETAILS

Sigma Aldrich - 190683

Packaging
25 g in glass bottle