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

• ChemBase ID: 31748
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1nc(c2cc(c(cc2)C)N)cs1
• Canonical SMILES: Cc1ccc(cc1N)c1csnn1
• InChI: InChI=1S/C9H9N3S/c1-6-2-3-7(4-8(6)10)9-5-13-12-11-9/h2-5H,10H2,1H3
• InChIKey: QGISCGZTWJRHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09836275
• PubChem SID: 160995055
• PubChem CID: 25917106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2770016
• LogD (pH = 7.4): 2.2795224
• Log P: 2.2795546
• Molar Refractivity: 54.8618 cm^3
• Polarizability: 21.106945 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false