2-chloro-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline

• ChemBase ID: 17764
• Molecular Formular: C10H8ClN5S
• Molecular Mass: 265.72202
• Monoisotopic Mass: 265.01889396
• SMILES: c1(c2cc(c(cc2)Cl)N)nn2c(s1)nnc2C
• Canonical SMILES: Clc1ccc(cc1N)c1nn2c(s1)nnc2C
• InChI: InChI=1S/C10H8ClN5S/c1-5-13-14-10-16(5)15-9(17-10)6-2-3-7(11)8(12)4-6/h2-4H,12H2,1H3
• InChIKey: IWMIDQGHCUJTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• IUPAC Traditional name: 2-chloro-5-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• Synonyms: 2-Chloro-5-(3-methyl-[1,2,4]triazolo[3,4-b]-[1,3,4]thiadiazol-6-yl)-phenylamine; 2-chloro-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

Database IDs

• MDL Number: MFCD05811319
• PubChem SID: 160981071
• PubChem CID: 2963869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5815983
• LogD (pH = 7.4): 1.5816988
• Log P: 1.5817
• Molar Refractivity: 100.8728 cm^3
• Polarizability: 25.345257 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