6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C9H9N3OS — CID 96616767

IUPAC6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2ccsc2nc2n1CCNC2
InChIInChI=1S/C9H9N3OS/c13-9-6-1-4-14-8(6)11-7-5-10-2-3-12(7)9/h1,4,10H,2-3,5H2
InChIKeyOZPPTCBJIVNCPM-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.56
Rot. Bonds

About 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 96616767) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID96616767
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2ccsc2nc2n1CCNC2
InChIInChI=1S/C9H9N3OS/c13-9-6-1-4-14-8(6)11-7-5-10-2-3-12(7)9/h1,4,10H,2-3,5H2
InChIKeyOZPPTCBJIVNCPM-UHFFFAOYSA-N
XLogP0.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 96616767) is 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is O=c1c2ccsc2nc2n1CCNC2.
What is the InChIKey of 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is OZPPTCBJIVNCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c13-9-6-1-4-14-8(6)11-7-5-10-2-3-12(7)9/h1,4,10H,2-3,5H2.
What are the key properties of 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 207.26 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 96616767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).