2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine

C23H20BrN3O — CID 135425943

IUPAC2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C23H20BrN3O/c1-3-28-19-12-13-21-20(14-19)22(16-6-4-15(2)5-7-16)26-27-23(25-21)17-8-10-18(24)11-9-17/h4-14H,3H2,1-2H3,(H,25,27)
InChIKeyZAIBBQRNASSSNF-UHFFFAOYSA-N
MW434.34 g/mol
LogP5.59
Rot. Bonds4

About 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine

2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425943) has the molecular formula C23H20BrN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425943
Molecular FormulaC23H20BrN3O
Molecular Weight434.34 g/mol
Exact Mass433.08
IUPAC Name2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C23H20BrN3O/c1-3-28-19-12-13-21-20(14-19)22(16-6-4-15(2)5-7-16)26-27-23(25-21)17-8-10-18(24)11-9-17/h4-14H,3H2,1-2H3,(H,25,27)
InChIKeyZAIBBQRNASSSNF-UHFFFAOYSA-N
XLogP5.59
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135425943) is 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine is CCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(Br)cc1)=N2.
What is the InChIKey of 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is ZAIBBQRNASSSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O/c1-3-28-19-12-13-21-20(14-19)22(16-6-4-15(2)5-7-16)26-27-23(25-21)17-8-10-18(24)11-9-17/h4-14H,3H2,1-2H3,(H,25,27).
What are the key properties of 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 434.34 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).