7H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-7-acetic acid, 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-
Basic information
- CAS
126598-13-8- Standard SMILES
COc1cc(-c2nnc3n2N=C(c2ccc(Br)cc2)C(CC(=O)O)S3)cc(OC)c1OC- InChIKey
QMTCKSSIBUMLCT-UHFFFAOYSA-N- Molecular formula
- C21H19BrN4O5S
- Average molar mass
- 519.4 g/mol
- Monoisotopic mass
- 518.02595
Names & identifiers
- Preferred name
- 7H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-7-acetic acid, 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-
- IUPAC
- 2-[6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
Names & synonyms
126598-13-87H-1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazine-7-acetic acid, 6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-RefChem:311346DTXSID40925607[6-(4-Bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid2-(6-(4-Bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)acetic acid
Database identifiers
- CAS
126598-13-8- PubChem CID
- 3079862
- DTXSID
DTXSID40925607
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 681
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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