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

• ChemBase ID: 58288
• Molecular Formular: C4H8N4S
• Molecular Mass: 144.19812
• Monoisotopic Mass: 144.04696728
• SMILES: n1c(n[nH]c1SCC)N
• Canonical SMILES: CCSc1nc(n[nH]1)N
• InChI: InChI=1S/C4H8N4S/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H3,5,6,7,8)
• InChIKey: BCCPJGRWTNQHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethylsulfanyl)-1H-1,2,4-triazol-3-amine; 3-(ethylsulfanyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(ethylsulfanyl)-1H-1,2,4-triazol-3-amine; 5-(ethylsulfanyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 5-(Ethylthio)-1H-1,2,4-triazol-3-amine; 3-(ethylthio)-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 51420-35-0
• MDL Number: MFCD15146452
• PubChem SID: 162063051
• PubChem CID: 1391503

CALCULATED PROPERTIES

• Acid pKa: 11.586866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0041938
• LogD (pH = 7.4): 0.9711638
• Log P: 1.0062673
• Molar Refractivity: 40.5959 cm^3
• Polarizability: 14.184981 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false