3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide

C13H12ClF3N4OS — CID 118553228

IUPAC3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
SMILESO=C(NCCC(F)(F)F)N1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C13H12ClF3N4OS/c14-10-9-7-1-4-21(12(22)18-3-2-13(15,16)17)5-8(7)23-11(9)20-6-19-10/h6H,1-5H2,(H,18,22)
InChIKeyCWAOFMOLYZRNGC-UHFFFAOYSA-N
MW364.78 g/mol
LogP3.36
Rot. Bonds2

About 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide

3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide (PubChem CID 118553228) has the molecular formula C13H12ClF3N4OS and a molecular weight of 364.78 g/mol. Its IUPAC name is 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
PubChem CID118553228
Molecular FormulaC13H12ClF3N4OS
Molecular Weight364.78 g/mol
Exact Mass364.04
IUPAC Name3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
SMILESO=C(NCCC(F)(F)F)N1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C13H12ClF3N4OS/c14-10-9-7-1-4-21(12(22)18-3-2-13(15,16)17)5-8(7)23-11(9)20-6-19-10/h6H,1-5H2,(H,18,22)
InChIKeyCWAOFMOLYZRNGC-UHFFFAOYSA-N
XLogP3.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide?
The IUPAC name of 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide (CID 118553228) is 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide?
The canonical SMILES for 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide is O=C(NCCC(F)(F)F)N1CCc2c(sc3ncnc(Cl)c23)C1.
What is the InChIKey of 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide?
The InChIKey is CWAOFMOLYZRNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4OS/c14-10-9-7-1-4-21(12(22)18-3-2-13(15,16)17)5-8(7)23-11(9)20-6-19-10/h6H,1-5H2,(H,18,22).
What are the key properties of 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide?
3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide has a molecular weight of 364.78 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide is sourced from PubChem (CID 118553228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).