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

• ChemBase ID: 84689
• Molecular Formular: C9H8Cl2N4S
• Molecular Mass: 275.15762
• Monoisotopic Mass: 273.98467264
• SMILES: n1(c(nnc1SC)c1cc(cc(c1)Cl)Cl)N
• Canonical SMILES: CSc1nnc(n1N)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2N4S/c1-16-9-14-13-8(15(9)12)5-2-6(10)4-7(11)3-5/h2-4H,12H2,1H3
• InChIKey: ZIXIUQDKIPPEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831723
• PubChem SID: 162071805
• PubChem CID: 2794852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.474008
• LogD (pH = 7.4): 2.4740512
• Log P: 2.474052
• Molar Refractivity: 82.0672 cm^3
• Polarizability: 26.368948 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true