3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

C7H5ClN6 — CID 12583727

IUPAC3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESCc1nnc2ccc3nnc(Cl)n3n12
InChIInChI=1S/C7H5ClN6/c1-4-9-10-5-2-3-6-11-12-7(8)14(6)13(4)5/h2-3H,1H3
InChIKeyVJEGYNBHDWWMTO-UHFFFAOYSA-N
MW208.61 g/mol
LogP0.73
Rot. Bonds

About 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (PubChem CID 12583727) has the molecular formula C7H5ClN6 and a molecular weight of 208.61 g/mol. Its IUPAC name is 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.

Molecular Properties

Compound Name3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
PubChem CID12583727
Molecular FormulaC7H5ClN6
Molecular Weight208.61 g/mol
Exact Mass208.03
IUPAC Name3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESCc1nnc2ccc3nnc(Cl)n3n12
InChIInChI=1S/C7H5ClN6/c1-4-9-10-5-2-3-6-11-12-7(8)14(6)13(4)5/h2-3H,1H3
InChIKeyVJEGYNBHDWWMTO-UHFFFAOYSA-N
XLogP0.73
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene with MolForge

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

Launch Full Analysis

Related Compounds

Bis-S-triazolo[4,3-b,3',4'-f]pyridazine, 3,3'-dimethyl
CID 604635
3-Chloro-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
CID 112488530
1,2,3,4,5,10,11-Heptazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaen-12-ylmethanamine
CID 112488908
1,2,3,5,10,12-Hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
CID 119098752

Frequently Asked Questions

What is the IUPAC name of 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The IUPAC name of 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (CID 12583727) is 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.
What is the SMILES notation for 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The canonical SMILES for 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is Cc1nnc2ccc3nnc(Cl)n3n12.
What is the InChIKey of 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The InChIKey is VJEGYNBHDWWMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN6/c1-4-9-10-5-2-3-6-11-12-7(8)14(6)13(4)5/h2-3H,1H3.
What are the key properties of 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene has a molecular weight of 208.61 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-12-methyl-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is sourced from PubChem (CID 12583727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).