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

• ChemBase ID: 122224
• Molecular Formular: C7H8N4S2
• Molecular Mass: 212.29522
• Monoisotopic Mass: 212.01903828
• SMILES: c1(n(c(nn1)SC)N)c1sccc1
• Canonical SMILES: CSc1nnc(n1N)c1cccs1
• InChI: InChI=1S/C7H8N4S2/c1-12-7-10-9-6(11(7)8)5-3-2-4-13-5/h2-4H,8H2,1H3
• InChIKey: JARRFYGBVYHOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216577
• PubChem CID: 2767895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.043077
• LogD (pH = 7.4): 1.0431101
• Log P: 1.0431106
• Molar Refractivity: 69.3475 cm^3
• Polarizability: 21.270933 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true