9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene

C8H11N3S — CID 118613878

IUPAC9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene
SMILESC1CSc2nc3c(n2C1)CNC3
InChIInChI=1S/C8H11N3S/c1-2-11-7-5-9-4-6(7)10-8(11)12-3-1/h9H,1-5H2
InChIKeyZGOWICWATXDKDX-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.98
Rot. Bonds

About 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene

9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene (PubChem CID 118613878) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene.

Molecular Properties

Compound Name9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene
PubChem CID118613878
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene
SMILESC1CSc2nc3c(n2C1)CNC3
InChIInChI=1S/C8H11N3S/c1-2-11-7-5-9-4-6(7)10-8(11)12-3-1/h9H,1-5H2
InChIKeyZGOWICWATXDKDX-UHFFFAOYSA-N
XLogP0.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene 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 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene?
The IUPAC name of 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene (CID 118613878) is 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene.
What is the SMILES notation for 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene?
The canonical SMILES for 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene is C1CSc2nc3c(n2C1)CNC3.
What is the InChIKey of 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene?
The InChIKey is ZGOWICWATXDKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-2-11-7-5-9-4-6(7)10-8(11)12-3-1/h9H,1-5H2.
What are the key properties of 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene?
9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene has a molecular weight of 181.26 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene is sourced from PubChem (CID 118613878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).