8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C10H7F3N4S — CID 23380789

IUPAC8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nc2sccc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C10H7F3N4S/c1-2-5-7-15-16-9(10(11,12)13)17(7)6-3-4-18-8(6)14-5/h3-4H,2H2,1H3
InChIKeyVHRXDZZAGXWILU-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.92
Rot. Bonds1

About 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 23380789) has the molecular formula C10H7F3N4S and a molecular weight of 272.25 g/mol. Its IUPAC name is 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID23380789
Molecular FormulaC10H7F3N4S
Molecular Weight272.25 g/mol
Exact Mass272.03
IUPAC Name8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nc2sccc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C10H7F3N4S/c1-2-5-7-15-16-9(10(11,12)13)17(7)6-3-4-18-8(6)14-5/h3-4H,2H2,1H3
InChIKeyVHRXDZZAGXWILU-UHFFFAOYSA-N
XLogP2.92
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 23380789) is 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCc1nc2sccc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is VHRXDZZAGXWILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4S/c1-2-5-7-15-16-9(10(11,12)13)17(7)6-3-4-18-8(6)14-5/h3-4H,2H2,1H3.
What are the key properties of 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 272.25 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 23380789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).