Basic information
- CAS
5747-49-9- Standard SMILES
O=c1[nH]nc(SCc2ccc(Cl)cc2)c(=O)[nH]1- InChIKey
LGPVDMYMLAYVOM-UHFFFAOYSA-N- Molecular formula
- C10H8ClN3O2S
- Average molar mass
- 269.71 g/mol
- Monoisotopic mass
- 269.0025754
Names & identifiers
- Preferred name
- 6-[(4-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
- IUPAC
- 6-[(4-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
Names & synonyms
5747-49-96-[(4-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione6-[(4-chlorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione6-{[(4-Chlorophenyl)methyl]sulfanyl}-1,2,4-triazine-3,5(2H,4H)-dione6-[(4-chlorobenzyl)thio]-1,2,4-triazine-3,5(2H,4H)-dione6-((4-CHLOROBENZYL)THIO)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONEHMS1609H03NSC360173CBMicro_026243SCHEMBL6035961DTXSID20320474STK762222
Show more names
AKOS000522120CCG-105414NSC-360173ST037135BIM-0026311.P001EU-0003541AB00095648-01AG-664/01325057
Database identifiers
- CAS
5747-49-9、98501-59-8- PubChem CID
- 338292
- DTXSID
DTXSID20320474- EC Number
- 122-807-8
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 353
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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