8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane

C14H21N3 — CID 143271822

IUPAC8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane
SMILESCC.CN1C=C2C(=CC1)C1C=CN=CC1N2C
InChIInChI=1S/C12H15N3.C2H6/c1-14-6-4-10-9-3-5-13-7-11(9)15(2)12(10)8-14;1-2/h3-5,7-9,11H,6H2,1-2H3;1-2H3
InChIKeyHHKQKJUMXLEZLI-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.25
Rot. Bonds

About 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane

8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane (PubChem CID 143271822) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane.

Molecular Properties

Compound Name8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane
PubChem CID143271822
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane
SMILESCC.CN1C=C2C(=CC1)C1C=CN=CC1N2C
InChIInChI=1S/C12H15N3.C2H6/c1-14-6-4-10-9-3-5-13-7-11(9)15(2)12(10)8-14;1-2/h3-5,7-9,11H,6H2,1-2H3;1-2H3
InChIKeyHHKQKJUMXLEZLI-UHFFFAOYSA-N
XLogP2.25
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane?
The IUPAC name of 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane (CID 143271822) is 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane.
What is the SMILES notation for 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane?
The canonical SMILES for 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane is CC.CN1C=C2C(=CC1)C1C=CN=CC1N2C.
What is the InChIKey of 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane?
The InChIKey is HHKQKJUMXLEZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.C2H6/c1-14-6-4-10-9-3-5-13-7-11(9)15(2)12(10)8-14;1-2/h3-5,7-9,11H,6H2,1-2H3;1-2H3.
What are the key properties of 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane?
8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane has a molecular weight of 231.34 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dimethyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),3,5,9-tetraene;ethane is sourced from PubChem (CID 143271822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).