12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C8H4ClN3S — CID 132600937

IUPAC12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESClc1ncnc2sc3cccn3c12
InChIInChI=1S/C8H4ClN3S/c9-7-6-8(11-4-10-7)13-5-2-1-3-12(5)6/h1-4H
InChIKeyYGIXVSWWMHQQRT-UHFFFAOYSA-N
MW209.66 g/mol
LogP2.60
Rot. Bonds

About 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 132600937) has the molecular formula C8H4ClN3S and a molecular weight of 209.66 g/mol. Its IUPAC name is 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID132600937
Molecular FormulaC8H4ClN3S
Molecular Weight209.66 g/mol
Exact Mass208.98
IUPAC Name12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESClc1ncnc2sc3cccn3c12
InChIInChI=1S/C8H4ClN3S/c9-7-6-8(11-4-10-7)13-5-2-1-3-12(5)6/h1-4H
InChIKeyYGIXVSWWMHQQRT-UHFFFAOYSA-N
XLogP2.60
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.66
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene 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 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 132600937) is 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is Clc1ncnc2sc3cccn3c12.
What is the InChIKey of 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is YGIXVSWWMHQQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3S/c9-7-6-8(11-4-10-7)13-5-2-1-3-12(5)6/h1-4H.
What are the key properties of 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 209.66 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-thia-2,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 132600937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).