5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine

C23H20BrN3 — CID 3497114

IUPAC5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine
SMILESCCN1C(c2ccccc2)=NN=C(c2ccc(Br)cc2)c2cc(C)ccc21
InChIInChI=1S/C23H20BrN3/c1-3-27-21-14-9-16(2)15-20(21)22(17-10-12-19(24)13-11-17)25-26-23(27)18-7-5-4-6-8-18/h4-15H,3H2,1-2H3
InChIKeyBPHQODVTWOSKCC-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.80
Rot. Bonds3

About 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine

5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine (PubChem CID 3497114) has the molecular formula C23H20BrN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine
PubChem CID3497114
Molecular FormulaC23H20BrN3
Molecular Weight418.34 g/mol
Exact Mass417.08
IUPAC Name5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine
SMILESCCN1C(c2ccccc2)=NN=C(c2ccc(Br)cc2)c2cc(C)ccc21
InChIInChI=1S/C23H20BrN3/c1-3-27-21-14-9-16(2)15-20(21)22(17-10-12-19(24)13-11-17)25-26-23(27)18-7-5-4-6-8-18/h4-15H,3H2,1-2H3
InChIKeyBPHQODVTWOSKCC-UHFFFAOYSA-N
XLogP5.80
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine (CID 3497114) is 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine is CCN1C(c2ccccc2)=NN=C(c2ccc(Br)cc2)c2cc(C)ccc21.
What is the InChIKey of 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine?
The InChIKey is BPHQODVTWOSKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3/c1-3-27-21-14-9-16(2)15-20(21)22(17-10-12-19(24)13-11-17)25-26-23(27)18-7-5-4-6-8-18/h4-15H,3H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine?
5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine has a molecular weight of 418.34 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-ethyl-7-methyl-2-phenyl-1,3,4-benzotriazepine is sourced from PubChem (CID 3497114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).