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

C26H26BrN3O2 — CID 135425541

IUPAC2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OCC)cc32)cc1
InChIInChI=1S/C26H26BrN3O2/c1-3-5-16-32-21-12-8-18(9-13-21)25-23-17-22(31-4-2)14-15-24(23)28-26(30-29-25)19-6-10-20(27)11-7-19/h6-15,17H,3-5,16H2,1-2H3,(H,28,30)
InChIKeyXLFDCUNAJGCKLW-UHFFFAOYSA-N
MW492.42 g/mol
LogP6.46
Rot. Bonds8

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

2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine (PubChem CID 135425541) has the molecular formula C26H26BrN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
PubChem CID135425541
Molecular FormulaC26H26BrN3O2
Molecular Weight492.42 g/mol
Exact Mass491.12
IUPAC Name2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OCC)cc32)cc1
InChIInChI=1S/C26H26BrN3O2/c1-3-5-16-32-21-12-8-18(9-13-21)25-23-17-22(31-4-2)14-15-24(23)28-26(30-29-25)19-6-10-20(27)11-7-19/h6-15,17H,3-5,16H2,1-2H3,(H,28,30)
InChIKeyXLFDCUNAJGCKLW-UHFFFAOYSA-N
XLogP6.46
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425560
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040
5-(4-butoxyphenyl)-7-chloro-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425551
5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913
5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425707
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135463756
7-ethoxy-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135416506
4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135408278
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine (CID 135425541) is 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine is CCCCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OCC)cc32)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine?
The InChIKey is XLFDCUNAJGCKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O2/c1-3-5-16-32-21-12-8-18(9-13-21)25-23-17-22(31-4-2)14-15-24(23)28-26(30-29-25)19-6-10-20(27)11-7-19/h6-15,17H,3-5,16H2,1-2H3,(H,28,30).
What are the key properties of 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine has a molecular weight of 492.42 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).