3-(4-methylphenyl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 43853
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(nsc1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nsc(n1)N
• InChI: InChI=1S/C9H9N3S/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H2,10,11,12)
• InChIKey: UBWGQGWNNMMYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(4-methylphenyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(4-Methylphenyl)-1,2,4-thiadiazol-5-amine; 4-(5-Amino-1,2,4-thiadiazol-3-yl)toluene; 5-Amino-3-(4-methylphenyl)-1,2,4-thiadiazole; 3-(4-Methylphenyl)-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 898651-92-8
• MDL Number: MFCD09865003
• PubChem SID: 162048616
• PubChem CID: 17011960

CALCULATED PROPERTIES

• Acid pKa: 14.295357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9425907
• LogD (pH = 7.4): 2.9427567
• Log P: 2.9427588
• Molar Refractivity: 65.7057 cm^3
• Polarizability: 20.403545 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%