3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline

• ChemBase ID: 310420
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: c1(nnc(s1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C9H9N3S/c1-6-11-12-9(13-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3
• InChIKey: KGKHZNZWEOBBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
• IUPAC Traditional name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
• Synonyms: 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline

Database IDs

• CAS Number: 924833-38-5
• MDL Number: MFCD09063445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0643661
• LogD (pH = 7.4): 1.0671651
• Log P: 1.0672009
• Molar Refractivity: 65.6319 cm^3
• Polarizability: 20.414295 Å^3
• Polar Surface Area: 51.8 Å^2