5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one

C9H5N3OS — CID 141278892

IUPAC5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one
SMILESO=c1ncc2cnc3sccc3c2[nH]1
InChIInChI=1S/C9H5N3OS/c13-9-11-4-5-3-10-8-6(1-2-14-8)7(5)12-9/h1-4H,(H,11,12,13)
InChIKeyZCSCUVGVIXQTMF-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.53
Rot. Bonds

About 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one

5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one (PubChem CID 141278892) has the molecular formula C9H5N3OS and a molecular weight of 203.23 g/mol. Its IUPAC name is 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one.

Molecular Properties

Compound Name5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one
PubChem CID141278892
Molecular FormulaC9H5N3OS
Molecular Weight203.23 g/mol
Exact Mass203.02
IUPAC Name5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one
SMILESO=c1ncc2cnc3sccc3c2[nH]1
InChIInChI=1S/C9H5N3OS/c13-9-11-4-5-3-10-8-6(1-2-14-8)7(5)12-9/h1-4H,(H,11,12,13)
InChIKeyZCSCUVGVIXQTMF-UHFFFAOYSA-N
XLogP1.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one?
The IUPAC name of 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one (CID 141278892) is 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one.
What is the SMILES notation for 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one?
The canonical SMILES for 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one is O=c1ncc2cnc3sccc3c2[nH]1.
What is the InChIKey of 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one?
The InChIKey is ZCSCUVGVIXQTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3OS/c13-9-11-4-5-3-10-8-6(1-2-14-8)7(5)12-9/h1-4H,(H,11,12,13).
What are the key properties of 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one?
5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one has a molecular weight of 203.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one is sourced from PubChem (CID 141278892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).