5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

C13H21N3O — CID 122647198

IUPAC5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCCOCC1C2CCc3nnn(C)c3CCC21
InChIInChI=1S/C13H21N3O/c1-3-17-8-11-9-4-6-12-13(7-5-10(9)11)16(2)15-14-12/h9-11H,3-8H2,1-2H3
InChIKeyTWELPTFOBYBMMV-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.59
Rot. Bonds3

About 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 122647198) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

Compound Name5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
PubChem CID122647198
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCCOCC1C2CCc3nnn(C)c3CCC21
InChIInChI=1S/C13H21N3O/c1-3-17-8-11-9-4-6-12-13(7-5-10(9)11)16(2)15-14-12/h9-11H,3-8H2,1-2H3
InChIKeyTWELPTFOBYBMMV-UHFFFAOYSA-N
XLogP1.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The IUPAC name of 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 122647198) is 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.
What is the SMILES notation for 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The canonical SMILES for 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is CCOCC1C2CCc3nnn(C)c3CCC21.
What is the InChIKey of 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The InChIKey is TWELPTFOBYBMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-17-8-11-9-4-6-12-13(7-5-10(9)11)16(2)15-14-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 235.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 122647198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).