8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile

C11H8N4OS — CID 22914311

IUPAC8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile
SMILESCN1Cc2c(C#N)ncn2-c2ccsc2C1=O
InChIInChI=1S/C11H8N4OS/c1-14-5-9-7(4-12)13-6-15(9)8-2-3-17-10(8)11(14)16/h2-3,6H,5H2,1H3
InChIKeyZPUHVIQUBFBAGT-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.39
Rot. Bonds

About 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile

8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile (PubChem CID 22914311) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile.

Molecular Properties

Compound Name8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile
PubChem CID22914311
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile
SMILESCN1Cc2c(C#N)ncn2-c2ccsc2C1=O
InChIInChI=1S/C11H8N4OS/c1-14-5-9-7(4-12)13-6-15(9)8-2-3-17-10(8)11(14)16/h2-3,6H,5H2,1H3
InChIKeyZPUHVIQUBFBAGT-UHFFFAOYSA-N
XLogP1.39
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile 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 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile?
The IUPAC name of 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile (CID 22914311) is 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile.
What is the SMILES notation for 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile?
The canonical SMILES for 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile is CN1Cc2c(C#N)ncn2-c2ccsc2C1=O.
What is the InChIKey of 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile?
The InChIKey is ZPUHVIQUBFBAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c1-14-5-9-7(4-12)13-6-15(9)8-2-3-17-10(8)11(14)16/h2-3,6H,5H2,1H3.
What are the key properties of 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile?
8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile has a molecular weight of 244.28 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carbonitrile is sourced from PubChem (CID 22914311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).