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

C22H17BrClN3 — CID 3497116

IUPAC2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine
SMILESCCN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H17BrClN3/c1-2-27-20-13-12-18(24)14-19(20)21(15-6-4-3-5-7-15)25-26-22(27)16-8-10-17(23)11-9-16/h3-14H,2H2,1H3
InChIKeyUHBSGOOTKYREAK-UHFFFAOYSA-N
MW438.76 g/mol
LogP6.14
Rot. Bonds3

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

2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine (PubChem CID 3497116) has the molecular formula C22H17BrClN3 and a molecular weight of 438.76 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine
PubChem CID3497116
Molecular FormulaC22H17BrClN3
Molecular Weight438.76 g/mol
Exact Mass437.03
IUPAC Name2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine
SMILESCCN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H17BrClN3/c1-2-27-20-13-12-18(24)14-19(20)21(15-6-4-3-5-7-15)25-26-22(27)16-8-10-17(23)11-9-16/h3-14H,2H2,1H3
InChIKeyUHBSGOOTKYREAK-UHFFFAOYSA-N
XLogP6.14
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine (CID 3497116) is 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine is CCN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine?
The InChIKey is UHBSGOOTKYREAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3/c1-2-27-20-13-12-18(24)14-19(20)21(15-6-4-3-5-7-15)25-26-22(27)16-8-10-17(23)11-9-16/h3-14H,2H2,1H3.
What are the key properties of 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine has a molecular weight of 438.76 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-chloro-1-ethyl-5-phenyl-1,3,4-benzotriazepine is sourced from PubChem (CID 3497116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).