ME 4-(((3-Mercapto-5-(2-pyridinyl)-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate
Basic information
- CAS
733031-48-6- Standard SMILES
COC(=O)c1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1- InChIKey
QRKASXSSTQDTOA-VCHYOVAHSA-N- Molecular formula
- C16H13N5O2S
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.07899585
Names & identifiers
- Preferred name
- ME 4-(((3-Mercapto-5-(2-pyridinyl)-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate
- IUPAC
- methyl 4-[(E)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
- English name
- SALOR-INT L407275-1EA
- Molecular formula
- C16H13N5O2S
- Molecular weight
- 339.37
Names & synonyms
733031-48-6ME 4-(((3-MERCAPTO-5-(2-PYRIDINYL)-4H-1,2,4-TRIAZOL-4-YL)IMINO)METHYL)BENZOATERefChem:810765643-150-8Methyl 4-(((3-(pyridin-2-yl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoateAKOS001060206ST50422554SR-01000049309SR-01000049309-1Z56960371methyl 4-[(1E)-2-(5-(2-pyridyl)-3-sulfanyl(1,2,4-triazol-4-yl))-2-azavinyl]ben zoateSALOR-INT L407275-1EA
Show more names
Benzoic acid, 4-[[[1,5-dihydro-3-(2-pyridinyl)-5-thioxo-4H-1,2,4-triazol-4-yl]imino]methyl]-, methyl ester
Database identifiers
- CAS
733031-48-6- PubChem CID
- 6905979
- EC Number
- 643-150-8
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 543
Physicochemical properties
- Boiling point
- 491.5 · 491.5±51.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 7.76 · 7.76±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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