Methyl 4-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
Basic information
- CAS
540772-28-9- Standard SMILES
COC(=O)c1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1- InChIKey
FZOPWLVBVJIXGS-UHFFFAOYSA-N- Molecular formula
- C14H15N5O4S
- Average molar mass
- 349.37 g/mol
- Monoisotopic mass
- 349.08447515
Names & identifiers
- Preferred name
- Methyl 4-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
- IUPAC
- methyl 4-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
- English name
- Methyl 4-({[(4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetyl}amino)benzoate
- Molecular formula
- C14H15N5O4S
- Molecular weight
- 349.36
Names & synonyms
540772-28-9methyl 4-{2-[(4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamido}benzoatemethyl 4-({[(4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetyl}amino)benzoateOprea1_866242AKOS003045722methyl 4-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoateAB00685800-01SR-01000011168SR-01000011168-1F1285-0388methyl 4-(2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamido)benzoateBenzoic acid, 4-[[2-[(4-amino-4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio]acetyl]amino]-, methyl ester
Database identifiers
- CAS
540772-28-9- PubChem CID
- 2049293
- EC Number
- 114-623-1
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 584
Physicochemical properties
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 12.52 · 12.52±0.70(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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