12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C11H12ClN3 — CID 115403863

IUPAC12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCN1CCc2nc3ccc(Cl)cn3c2C1
InChIInChI=1S/C11H12ClN3/c1-14-5-4-9-10(7-14)15-6-8(12)2-3-11(15)13-9/h2-3,6H,4-5,7H2,1H3
InChIKeyCLXPBYVHDAGZHL-UHFFFAOYSA-N
MW221.69 g/mol
LogP1.98
Rot. Bonds

About 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 115403863) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID115403863
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCN1CCc2nc3ccc(Cl)cn3c2C1
InChIInChI=1S/C11H12ClN3/c1-14-5-4-9-10(7-14)15-6-8(12)2-3-11(15)13-9/h2-3,6H,4-5,7H2,1H3
InChIKeyCLXPBYVHDAGZHL-UHFFFAOYSA-N
XLogP1.98
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 115403863) is 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is CN1CCc2nc3ccc(Cl)cn3c2C1.
What is the InChIKey of 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is CLXPBYVHDAGZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-14-5-4-9-10(7-14)15-6-8(12)2-3-11(15)13-9/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 221.69 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-methyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 115403863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).