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

• ChemBase ID: 41267
• Molecular Formular: C4H8N4S
• Molecular Mass: 144.19812
• Monoisotopic Mass: 144.04696728
• SMILES: n1c(n(nc1N)C)SC
• Canonical SMILES: Cn1nc(nc1SC)N
• InChI: InChI=1S/C4H8N4S/c1-8-4(9-2)6-3(5)7-8/h1-2H3,(H2,5,7)
• InChIKey: GHBGCSIFUKEXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 1-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-amine
• Synonyms: 1-Methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-ylamine; 3-Amino-1-methyl-5-(methylthio)-1H-1,2,4-triazole; 3-Amino-1-methyl-5-methylthio-1,2,4-triazole

Database IDs

• CAS Number: 84827-78-1
• MDL Number: MFCD00051817
• PubChem SID: 162046030
• PubChem CID: 522820

CALCULATED PROPERTIES

• Acid pKa: 15.217442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8768875
• LogD (pH = 7.4): 0.87691313
• Log P: 0.8769134
• Molar Refractivity: 51.0141 cm^3
• Polarizability: 14.098933 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%