Basic information
- CAS
78041-95-9- Standard SMILES
Cc1nnc2c3c4c(sc3nc(C)n12)CCCC4- InChIKey
HZTFNWZISKIRNG-UHFFFAOYSA-N- Molecular formula
- C13H14N4S
- Average molar mass
- 258.34 g/mol
- Monoisotopic mass
- 258.09391764
Names & identifiers
- Preferred name
- 3,5-Dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
- IUPAC
- 5,7-dimethyl-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
- 3,5-dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
- Molecular formula
- C13H14N4S
- Molecular weight
- 258.34
Names & synonyms
78041-95-93,5-dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidineNSC349839DTXSID90319719CCG-21609STK840266AKOS000536645NSC-3498395,7-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaeneAE-848/33852040SR-01000503793SR-01000503793-1
Show more names
[1]Benzothieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine, 8,9,10,11-tetrahydro-3,5-dimethyl-
Z567745143,5-dimethyl-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
Database identifiers
- CAS
78041-95-9- PubChem CID
- 336255
- DTXSID
DTXSID90319719
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Melting point
- 273 · 273-275 °C
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 1.24 · 1.24±0.20(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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