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

C9H7F3N4OS — CID 15337427

IUPAC6-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2cnn(CC(F)(F)F)c2nc2n1CCS2
InChIInChI=1S/C9H7F3N4OS/c10-9(11,12)4-16-6-5(3-13-16)7(17)15-1-2-18-8(15)14-6/h3H,1-2,4H2
InChIKeyWKDLHNBGRZJLAY-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.26
Rot. Bonds1

About 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

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 (PubChem CID 15337427) has the molecular formula C9H7F3N4OS and a molecular weight of 276.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID15337427
Molecular FormulaC9H7F3N4OS
Molecular Weight276.24 g/mol
Exact Mass276.03
IUPAC Name6-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2cnn(CC(F)(F)F)c2nc2n1CCS2
InChIInChI=1S/C9H7F3N4OS/c10-9(11,12)4-16-6-5(3-13-16)7(17)15-1-2-18-8(15)14-6/h3H,1-2,4H2
InChIKeyWKDLHNBGRZJLAY-UHFFFAOYSA-N
XLogP1.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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1,1'-(1,3-propanediyl)bis(5-ethyl-6-methylthio-4,5-dihydro-1H-pyrazolo(3,4-d)pyrimidin-4-one)
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6,7-Dihydro-2-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(2H)-one
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6,7-Dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
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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
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1-(2,2-Difluoroethyl)-6-methyl-5-(2-methylpropyl)pyrazolo[5,4-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2cnn(CC(F)(F)F)c2nc2n1CCS2.
What is the InChIKey of 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?
The InChIKey is WKDLHNBGRZJLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4OS/c10-9(11,12)4-16-6-5(3-13-16)7(17)15-1-2-18-8(15)14-6/h3H,1-2,4H2.
What are the key properties of 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?
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 has a molecular weight of 276.24 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15337427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).