4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one

C9H8F3N5OS — CID 22401685

IUPAC4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
SMILESNc1c2c(=O)n3c(nc2nn1CC(F)(F)F)SCC3
InChIInChI=1S/C9H8F3N5OS/c10-9(11,12)3-17-5(13)4-6(15-17)14-8-16(7(4)18)1-2-19-8/h1-3,13H2
InChIKeyTVQFHYBMZDPIJI-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.84
Rot. Bonds1

About 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one

4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one (PubChem CID 22401685) has the molecular formula C9H8F3N5OS and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one.

Molecular Properties

Compound Name4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
PubChem CID22401685
Molecular FormulaC9H8F3N5OS
Molecular Weight291.26 g/mol
Exact Mass291.04
IUPAC Name4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
SMILESNc1c2c(=O)n3c(nc2nn1CC(F)(F)F)SCC3
InChIInChI=1S/C9H8F3N5OS/c10-9(11,12)3-17-5(13)4-6(15-17)14-8-16(7(4)18)1-2-19-8/h1-3,13H2
InChIKeyTVQFHYBMZDPIJI-UHFFFAOYSA-N
XLogP0.84
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one with MolForge

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Related Compounds

6,7-Dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 10198195
6-(2,2,2-Trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 15337427
5-(2,2,2-Trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
CID 15337428
Methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
CID 22401662
6,11-Dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22401665
6,7-Dihydro-1-n-propylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401667
3-Acetylamino-6,7-dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401670
3-Chloro-6,7-dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401675
6,7-Dihydro-1-n-butylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401676
6-Methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22401683
6,7-Dihydro-1-ethylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401687
3-Bromo-6,7-dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401689

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The IUPAC name of 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one (CID 22401685) is 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one.
What is the SMILES notation for 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The canonical SMILES for 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one is Nc1c2c(=O)n3c(nc2nn1CC(F)(F)F)SCC3.
What is the InChIKey of 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The InChIKey is TVQFHYBMZDPIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5OS/c10-9(11,12)3-17-5(13)4-6(15-17)14-8-16(7(4)18)1-2-19-8/h1-3,13H2.
What are the key properties of 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one has a molecular weight of 291.26 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one is sourced from PubChem (CID 22401685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).