((5,6-Diphenyl-1,2,4-triazin-3-YL)thio)acetonitrile
Basic information
- CAS
332109-95-2- Standard SMILES
N#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1- InChIKey
NGOJXXLIRPWZJK-UHFFFAOYSA-N- Molecular formula
- C17H12N4S
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.07826757
Names & identifiers
- Preferred name
- ((5,6-Diphenyl-1,2,4-triazin-3-YL)thio)acetonitrile
- IUPAC
- 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile
Names & synonyms
332109-95-2RefChem:390247((5,6-diphenyl-1,2,4-triazin-3-yl)thio)acetonitrile648-961-0MLS0001090512-((5,6-Diphenyl-1,2,4-triazin-3-yl)thio)acetonitrile2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrileSMR000104998[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetonitrile2-[(5,6-diphenyl-1,2,4-triazin-3-yl)thio]acetonitrileCBMicro_034393ChemDiv1_021387
Show more names
Cambridge id 5809785CHEMBL1405545BDBM37343cid_2870544HMS647M03HMS2167C17HMS3317E22AKOS001596669
Database identifiers
- CAS
332109-95-2- PubChem CID
- 2870544
- ChEMBL
CHEMBL1405545- EC Number
- 648-961-0
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 87.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 381
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Compound notes
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