7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine

C22H19N3O — CID 135459143

IUPAC7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C22H19N3O/c1-2-26-18-13-14-20-19(15-18)21(16-9-5-3-6-10-16)24-25-22(23-20)17-11-7-4-8-12-17/h3-15H,2H2,1H3,(H,23,25)
InChIKeyJAXOWPJPXYASFE-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.52
Rot. Bonds4

About 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine

7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine (PubChem CID 135459143) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine
PubChem CID135459143
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C22H19N3O/c1-2-26-18-13-14-20-19(15-18)21(16-9-5-3-6-10-16)24-25-22(23-20)17-11-7-4-8-12-17/h3-15H,2H2,1H3,(H,23,25)
InChIKeyJAXOWPJPXYASFE-UHFFFAOYSA-N
XLogP4.52
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine (CID 135459143) is 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine is CCOc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccccc1)=N2.
What is the InChIKey of 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine?
The InChIKey is JAXOWPJPXYASFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-26-18-13-14-20-19(15-18)21(16-9-5-3-6-10-16)24-25-22(23-20)17-11-7-4-8-12-17/h3-15H,2H2,1H3,(H,23,25).
What are the key properties of 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine?
7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine has a molecular weight of 341.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2,5-diphenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135459143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).