5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene

C11H17N3 — CID 136955356

IUPAC5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene
SMILESCCC1CCc2c1nc1n2CCCN1
InChIInChI=1S/C11H17N3/c1-2-8-4-5-9-10(8)13-11-12-6-3-7-14(9)11/h8H,2-7H2,1H3,(H,12,13)
InChIKeyAOHGGSLYUCBTNO-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.14
Rot. Bonds1

About 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene

5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene (PubChem CID 136955356) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene.

Molecular Properties

Compound Name5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene
PubChem CID136955356
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene
SMILESCCC1CCc2c1nc1n2CCCN1
InChIInChI=1S/C11H17N3/c1-2-8-4-5-9-10(8)13-11-12-6-3-7-14(9)11/h8H,2-7H2,1H3,(H,12,13)
InChIKeyAOHGGSLYUCBTNO-UHFFFAOYSA-N
XLogP2.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene?
The IUPAC name of 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene (CID 136955356) is 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene.
What is the SMILES notation for 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene?
The canonical SMILES for 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene is CCC1CCc2c1nc1n2CCCN1.
What is the InChIKey of 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene?
The InChIKey is AOHGGSLYUCBTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-2-8-4-5-9-10(8)13-11-12-6-3-7-14(9)11/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene?
5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene has a molecular weight of 191.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene is sourced from PubChem (CID 136955356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).