5-(aminomethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 800397
• Molecular Formular: C4H8N4S
• Molecular Mass: 144.19812
• Monoisotopic Mass: 144.04696728
• SMILES: n1nc(n(c1CN)C)S
• Canonical SMILES: Cn1c(CN)nnc1S
• InChI: InChI=1S/C4H8N4S/c1-8-3(2-5)6-7-4(8)9/h2,5H2,1H3,(H,7,9)
• InChIKey: YZUVRJJJOHSLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(aminomethyl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(aminomethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

CALCULATED PROPERTIES

• Acid pKa: 7.3107667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8670402
• LogD (pH = 7.4): -1.374418
• Log P: -1.3192325
• Molar Refractivity: 39.4092 cm^3
• Polarizability: 14.480842 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%