6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C11H9N3S — CID 71072826

IUPAC6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCc1ncnc2c1sc1ncccc12
InChIInChI=1S/C11H9N3S/c1-2-8-10-9(14-6-13-8)7-4-3-5-12-11(7)15-10/h3-6H,2H2,1H3
InChIKeyARLHJEAPJQRDHT-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.80
Rot. Bonds1

About 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 71072826) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID71072826
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCc1ncnc2c1sc1ncccc12
InChIInChI=1S/C11H9N3S/c1-2-8-10-9(14-6-13-8)7-4-3-5-12-11(7)15-10/h3-6H,2H2,1H3
InChIKeyARLHJEAPJQRDHT-UHFFFAOYSA-N
XLogP2.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 71072826) is 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CCc1ncnc2c1sc1ncccc12.
What is the InChIKey of 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is ARLHJEAPJQRDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-2-8-10-9(14-6-13-8)7-4-3-5-12-11(7)15-10/h3-6H,2H2,1H3.
What are the key properties of 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 215.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 71072826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).