N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide
Basic information
- CAS
58755-25-2- Standard SMILES
O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccccc1- InChIKey
QIXAJGKXBNMVDN-UHFFFAOYSA-N- Molecular formula
- C16H14N4OS
- Average molar mass
- 310.4 g/mol
- Monoisotopic mass
- 310.08883226
Names & identifiers
- Preferred name
- N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide
- IUPAC
- N-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
- English name
- N-phenyl-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
- Molecular formula
- C16H14N4OS
- Molecular weight
- 310.37
Names & synonyms
CHEMBL3809713SCHEMBL1528458SCHEMBL15986161SMSSF-0625701BDBM50174230AKOS000560135AKOS001453114AMS_CNC_ID-183183136EBC-145185ST4025577EU-0084602ST50561844
Show more names
Acetamide, N-phenyl-2-[(3-phenyl-1H-1,2,4-triazol-5-yl)thio]-
AB00100528-01SR-01000513793SR-01000513793-1Z25399134N-phenyl-2-(3-phenyl(1H-1,2,4-triazol-5-ylthio))acetamideN-phenyl-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamideN-phenyl-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamideN-PHENYL-2-(5-PHENYL-2H-(1,2,4)TRIAZOL-3-YLSULFANYL)-ACETAMIDE
Database identifiers
- CAS
58755-25-2- PubChem CID
- 684474
- ChEMBL
CHEMBL3809713- EC Number
- 163-423-0
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Melting point
- 222 °C · 222 °C(Solv: ethanol (64-17-5))
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 8.33 · 8.33±0.40(Predicted)
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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