2-((1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl)-5-nitrobenzoic acid
Basic information
- CAS
393126-60-8- Standard SMILES
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)O- InChIKey
VZOHBELMYVQRQG-UHFFFAOYSA-N- Molecular formula
- C9H7N5O4S
- Average molar mass
- 281.25 g/mol
- Monoisotopic mass
- 281.0218749
Names & identifiers
- Preferred name
- 2-((1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl)-5-nitrobenzoic acid
- IUPAC
- 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
Names & synonyms
2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-nitrobenzoic acid393126-60-82-((1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl)-5-nitrobenzoic acidRefChem:447391993-776-32-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-5-nitro-benzoic acid2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-benzoic AcidSCHEMBL30868206SCHEMBL30868207AKOS000214973CS-0219965
Show more names
ST51014204EN300-05442G34860AB00717749-01SR-01000041314SR-01000041314-1Z569009382-(1-methyl(1,2,3,4-tetraazol-5-ylthio))-5-nitrobenzoic acid
Database identifiers
- CAS
393126-60-8- PubChem CID
- 2415337
- EC Number
- 993-776-3
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 365
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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