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38054-60-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:151425 http://www.chembase.cn/molecule-151425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-3-(methylsulfanyl)-1,4-diphenyl-1H-1,2,4λ5-triazol-4-ylium iodide
IUPAC Traditional name
5-methyl-3-(methylsulfanyl)-1,4-diphenyl-1,2,4λ5-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
CAS Number
38054-60-3
MDL Number
MFCD00134582
PubChem SID
24863979
162245579
PubChem CID
12217212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
383635 external link Add to cart Please log in.
Data Source Data ID
PubChem 12217212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.323027  LogD (pH = 7.4) 1.323027 
Log P 1.323027  Molar Refractivity 105.4473 cm3
Polarizability 33.77402 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
254-255 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C16H16IN3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 383635 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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