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

• ChemBase ID: 57718
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: [nH]1c(nnc1S)c1ccccc1
• Canonical SMILES: Sc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
• InChIKey: JRLMMJNORORYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3414-94-6
• MDL Number: MFCD00051814
• PubChem SID: 24867458; 162062481
• PubChem CID: 698268

CALCULATED PROPERTIES

• Acid pKa: 8.499491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3872468
• LogD (pH = 7.4): 2.3551917
• Log P: 2.3876736
• Molar Refractivity: 61.9769 cm^3
• Polarizability: 19.597927 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• RTECS: XZ5351000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

Pharmacology Properties

• Gene Information: human ... IL8RB(3579)

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H7N3S

DETAILS

Sigma Aldrich - 438502

Packaging
5 g in glass bottle