8,9,10,11-Tetrahydro[1]benzothieno[3,2-E][1,2,4]triazolo[4,3-c]pyrimidine
Basic information
- CAS
40106-82-9- Standard SMILES
c1nnc2c3c4c(sc3ncn12)CCCC4- InChIKey
GOMHVJXSMQEXRS-UHFFFAOYSA-N- Molecular formula
- C11H10N4S
- Average molar mass
- 230.29 g/mol
- Monoisotopic mass
- 230.06261751
Names & identifiers
- Preferred name
- 8,9,10,11-Tetrahydro[1]benzothieno[3,2-E][1,2,4]triazolo[4,3-c]pyrimidine
- IUPAC
- 10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
- English name
- 8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
- Molecular formula
- C11H10N4S
- Molecular weight
- 230.29
Names & synonyms
8,9,10,11-Tetrahydro[1]benzothieno[3,2-E][1,2,4]triazolo[4,3-c]pyrimidine40106-82-9GOMHVJXSMQEXRS-UHFFFAOYSA-NNSC34983610-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaeneCBDivE_004058MLS000058743CHEMBL1527928DTXSID10319716STK386358AKOS000519661NSC-349836
Show more names
[1]Benzothieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine, 8,9,10,11-tetrahydro-
SDCCGMLS-0034695.P002SMR000069008EU-0068140ST50051765AE-848/32731037SR-01000400386SR-01000400386-1Z56768703
Database identifiers
- CAS
40106-82-9- PubChem CID
- 336252
- DTXSID
DTXSID10319716- ChEMBL
CHEMBL1527928
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Melting point
- 306 · 306-308 °C
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 0.46 · 0.46±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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