3-phenyl-1H-1,2,4-triazole-5-thiol hydrate

• ChemBase ID: 295245
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: O.[nH]1nc(nc1S)c1ccccc1
• Canonical SMILES: Sc1[nH]nc(n1)c1ccccc1.O
• InChI: InChI=1S/C8H7N3S.H2O/c12-8-9-7(10-11-8)6-4-2-1-3-5-6;/h1-5H,(H2,9,10,11,12);1H2
• InChIKey: MLDZORJKIKBMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-1,2,4-triazole-5-thiol hydrate
• IUPAC Traditional name: 5-phenyl-2H-1,2,4-triazole-3-thiol hydrate
• Synonyms: 3-Mercapto-5-phenyl-1,2,4-triazole; 3-Phenyl-1,2,4-triazole-5-thiol hydrate; 3-苯基-1,2,4-三唑-5-硫醇 水合物

Database IDs

• CAS Number: 3414-94-6
• MDL Number: MFCD00150547
• Beilstein Number: 135556
• PubChem SID: 180680776
• PubChem CID: 45925635

CALCULATED PROPERTIES

• Polarizability: 19.594885 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7562823
• LogD (pH = 7.4): 2.610164
• Log P: 2.7585378
• Molar Refractivity: 61.8137 cm^3
• Acid pKa: 7.7692513

PROPERTIES

Physical Property

• Melting Point: 253-258°C

Safety Information

• RTECS: XZ5351000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%