4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione

C18H19N3O3 — CID 654114

IUPAC4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione
SMILESCCOc1ccc(N2CC(=O)Nc3ccccc3NCC2=O)cc1
InChIInChI=1S/C18H19N3O3/c1-2-24-14-9-7-13(8-10-14)21-12-17(22)20-16-6-4-3-5-15(16)19-11-18(21)23/h3-10,19H,2,11-12H2,1H3,(H,20,22)
InChIKeyOAUAHIZTNCWECU-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.48
Rot. Bonds3

About 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione

4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione (PubChem CID 654114) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione
PubChem CID654114
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione
SMILESCCOc1ccc(N2CC(=O)Nc3ccccc3NCC2=O)cc1
InChIInChI=1S/C18H19N3O3/c1-2-24-14-9-7-13(8-10-14)21-12-17(22)20-16-6-4-3-5-15(16)19-11-18(21)23/h3-10,19H,2,11-12H2,1H3,(H,20,22)
InChIKeyOAUAHIZTNCWECU-UHFFFAOYSA-N
XLogP2.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione?
The IUPAC name of 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione (CID 654114) is 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione?
The canonical SMILES for 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione is CCOc1ccc(N2CC(=O)Nc3ccccc3NCC2=O)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione?
The InChIKey is OAUAHIZTNCWECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-24-14-9-7-13(8-10-14)21-12-17(22)20-16-6-4-3-5-15(16)19-11-18(21)23/h3-10,19H,2,11-12H2,1H3,(H,20,22).
What are the key properties of 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione?
4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione has a molecular weight of 325.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione is sourced from PubChem (CID 654114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).