2-methyl-4-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline

• ChemBase ID: 17001
• Molecular Formular: C11H11N5S
• Molecular Mass: 245.30354
• Monoisotopic Mass: 245.07351638
• SMILES: c1(c2cc(c(cc2)N)C)nn2c(s1)nnc2C
• Canonical SMILES: Nc1ccc(cc1C)c1nn2c(s1)nnc2C
• InChI: InChI=1S/C11H11N5S/c1-6-5-8(3-4-9(6)12)10-15-16-7(2)13-14-11(16)17-10/h3-5H,12H2,1-2H3
• InChIKey: JJPVLHIJZIGNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05238601
• PubChem SID: 160980308
• PubChem CID: 2963807

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5304052
• LogD (pH = 7.4): 1.5308938
• Log P: 1.5309
• Molar Refractivity: 101.1092 cm^3
• Polarizability: 25.178602 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false