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

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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).