2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

C23H21N3O — CID 135470974

IUPAC2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCCc1ccc(C2=Nc3ccccc3C(c3ccc(OC)cc3)=NN2)cc1
InChIInChI=1S/C23H21N3O/c1-3-16-8-10-18(11-9-16)23-24-21-7-5-4-6-20(21)22(25-26-23)17-12-14-19(27-2)15-13-17/h4-15H,3H2,1-2H3,(H,24,26)
InChIKeyMPGHJKQKQXFSER-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.69
Rot. Bonds4

About 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135470974) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135470974
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCCc1ccc(C2=Nc3ccccc3C(c3ccc(OC)cc3)=NN2)cc1
InChIInChI=1S/C23H21N3O/c1-3-16-8-10-18(11-9-16)23-24-21-7-5-4-6-20(21)22(25-26-23)17-12-14-19(27-2)15-13-17/h4-15H,3H2,1-2H3,(H,24,26)
InChIKeyMPGHJKQKQXFSER-UHFFFAOYSA-N
XLogP4.69
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-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

4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135425699
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135471828
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425591
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
5-cyclopropyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135477476
1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine
CID 137225892
5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
CID 135425612
7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425600
4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135408264
7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425605
2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135531853

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (CID 135470974) is 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is CCc1ccc(C2=Nc3ccccc3C(c3ccc(OC)cc3)=NN2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is MPGHJKQKQXFSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-3-16-8-10-18(11-9-16)23-24-21-7-5-4-6-20(21)22(25-26-23)17-12-14-19(27-2)15-13-17/h4-15H,3H2,1-2H3,(H,24,26).
What are the key properties of 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 355.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135470974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).