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

• ChemBase ID: 122225
• Molecular Formular: C8H10N4S2
• Molecular Mass: 226.3218
• Monoisotopic Mass: 226.03468834
• SMILES: c1(n(c(nn1)SCC)N)c1sccc1
• Canonical SMILES: CCSc1nnc(n1N)c1cccs1
• InChI: InChI=1S/C8H10N4S2/c1-2-13-8-11-10-7(12(8)9)6-4-3-5-14-6/h3-5H,2,9H2,1H3
• InChIKey: UWTQTJQKRFIQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216578
• PubChem CID: 5176633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2961073
• LogD (pH = 7.4): 1.2961401
• Log P: 1.2961406
• Molar Refractivity: 74.1453 cm^3
• Polarizability: 23.106155 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true