4-{3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-methylaniline

• ChemBase ID: 17685
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: n12c(sc(n1)c1cc(c(cc1)N)C)nnc2CC
• Canonical SMILES: CCc1nnc2n1nc(s2)c1ccc(c(c1)C)N
• InChI: InChI=1S/C12H13N5S/c1-3-10-14-15-12-17(10)16-11(18-12)8-4-5-9(13)7(2)6-8/h4-6H,3,13H2,1-2H3
• InChIKey: XQYKDPGYGPHOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-methylaniline
• IUPAC Traditional name: 4-{3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-methylaniline
• Synonyms: 4-(3-Ethyl-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazol-6-yl)-2-methyl-phenylamine

Database IDs

• MDL Number: MFCD05843143
• PubChem SID: 160980992
• PubChem CID: 2978860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.15864
• LogD (pH = 7.4): 2.159094
• Log P: 2.1591
• Molar Refractivity: 105.7361 cm^3
• Polarizability: 27.0152 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false