5-methyl-3-(methylsulfanyl)-1,4-diphenyl-1H-1,2,4λ5-triazol-4-ylium iodide

• ChemBase ID: 151425
• Molecular Formular: C16H16IN3S
• Molecular Mass: 409.28781
• Monoisotopic Mass: 409.01096653
• SMILES: Cc1n(nc([n+]1c1ccccc1)SC)c1ccccc1.[I-]
• Canonical SMILES: CSc1nn(c([n+]1c1ccccc1)C)c1ccccc1.[I-]
• InChI: InChI=1S/C16H16N3S.HI/c1-13-18(14-9-5-3-6-10-14)16(20-2)17-19(13)15-11-7-4-8-12-15;/h3-12H,1-2H3;1H/q+1;/p-1
• InChIKey: DYIKGUMVIOCUSG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(methylsulfanyl)-1,4-diphenyl-1H-1,2,4λ^5-triazol-4-ylium iodide
• IUPAC Traditional name: 5-methyl-3-(methylsulfanyl)-1,4-diphenyl-1,2,4λ^5-triazol-4-ylium iodide
• Synonyms: 5-Methyl-3-(methylthio)-1,4-diphenyl-1H-1,2,4-triazolium iodide; 5-甲基-3-(甲硫基)-1,4-二苯基-1H-1,2,4-三唑碘化物

Database IDs

• CAS Number: 38054-60-3
• MDL Number: MFCD00134582
• PubChem SID: 162245579; 24863979
• PubChem CID: 12217212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.323027
• LogD (pH = 7.4): 1.323027
• Log P: 1.323027
• Molar Refractivity: 105.4473 cm^3
• Polarizability: 33.77402 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-255 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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: 98%
• Empirical Formula (Hill Notation): C16H16IN3S

DETAILS

Sigma Aldrich - 383635

Packaging
5 g in glass bottle