5-phenyl-1,2,4-thiadiazol-3-amine

• ChemBase ID: 118868
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1c(snc1N)c1ccccc1
• Canonical SMILES: Nc1nsc(n1)c1ccccc1
• InChI: InChI=1S/C8H7N3S/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
• InChIKey: WOZDQVLZCXNJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,2,4-thiadiazol-3-amine
• IUPAC Traditional name: 5-phenyl-1,2,4-thiadiazol-3-amine
• Synonyms: 5-phenyl-1,2,4-thiadiazol-3-amine; 5-Phenyl-1,2,4-thiadiazol-3-amine; 3-Amino-5-phenyl-1,2,4-thiadiazole; 3-氨基-5-苯基-1,2,4-噻二唑

Database IDs

• CAS Number: 27182-54-3
• MDL Number: MFCD00159799
• PubChem SID: 162102833
• PubChem CID: 554203

CALCULATED PROPERTIES

• Acid pKa: 14.502071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.207531
• LogD (pH = 7.4): 2.207673
• Log P: 2.207675
• Molar Refractivity: 60.8277 cm^3
• Polarizability: 18.63718 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-137°C
• Partition Coefficient: 2.543

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 96%