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

• ChemBase ID: 71854
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1(c(nnc1c1ccccc1)S)N
• Canonical SMILES: Nn1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)
• InChIKey: OKNHZPGPLNUEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol; 4-Amino-5-phenyl-4H-[1,2,4]triazole-3-thiol; 4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol; 4-氨基-5-苯基-4H-1,2,4-三唑-3-硫醇

Database IDs

• CAS Number: 21089-45-2; 22706-11-2
• MDL Number: MFCD00269264
• PubChem SID: 162037210; 24885250
• PubChem CID: 737082

CALCULATED PROPERTIES

• Acid pKa: 7.8856144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7291872
• LogD (pH = 7.4): 0.6134089
• Log P: 0.73095256
• Molar Refractivity: 67.7085 cm^3
• Polarizability: 20.730013 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C; 195 °C (dec.)(lit.); 211-215 °C (dec.)
• Partition Coefficient: 1.206
• Hydrophobicity(logP): 1.805

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H8N4S

DETAILS

Sigma Aldrich - 438553

Packaging
1 g in glass bottle

Sigma Aldrich - 675008

Packaging
5 g in glass bottle