3-(Methylsulfanyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazine
Basic information
- CAS
115170-28-0- Standard SMILES
CSc1nnc2c(n1)CCCC2- InChIKey
PJTLJESXDKUCSL-UHFFFAOYSA-N- Molecular formula
- C8H11N3S
- Average molar mass
- 181.26 g/mol
- Monoisotopic mass
- 181.06736854
Names & identifiers
- Preferred name
- 3-(Methylsulfanyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazine
- IUPAC
- 3-methylsulfanyl-5,6,7,8-tetrahydro-1,2,4-benzotriazine
Names & synonyms
115170-28-03-(methylsulfanyl)-5,6,7,8-tetrahydro-1,2,4-benzotriazineRefChem:495553989-719-73-methylsulfanyl-5,6,7,8-tetrahydro-1,2,4-benzotriazineSCHEMBL146892143-(Methylthio)-5,6,7,8-tetrahydrobenzo[e][1,2,4]triazine3-Methylsulphanyl-5,6,7,8-tetrahydro-benzo[1,2,4]triazineG27766EN300-6759599Z3300769824
Database identifiers
- CAS
115170-28-0- PubChem CID
- 85555854
- EC Number
- 989-719-7
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 64 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 153
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, P317, 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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