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

C12H14ClN3 — CID 115403880

IUPAC12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCCN1CCc2nc3ccc(Cl)cn3c2C1
InChIInChI=1S/C12H14ClN3/c1-2-15-6-5-10-11(8-15)16-7-9(13)3-4-12(16)14-10/h3-4,7H,2,5-6,8H2,1H3
InChIKeyANUVOCYNYHMNAY-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.37
Rot. Bonds1

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

12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 115403880) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID115403880
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCCN1CCc2nc3ccc(Cl)cn3c2C1
InChIInChI=1S/C12H14ClN3/c1-2-15-6-5-10-11(8-15)16-7-9(13)3-4-12(16)14-10/h3-4,7H,2,5-6,8H2,1H3
InChIKeyANUVOCYNYHMNAY-UHFFFAOYSA-N
XLogP2.37
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 115403880) is 12-chloro-4-ethyl-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-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is CCN1CCc2nc3ccc(Cl)cn3c2C1.
What is the InChIKey of 12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is ANUVOCYNYHMNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-2-15-6-5-10-11(8-15)16-7-9(13)3-4-12(16)14-10/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 235.72 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 115403880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).