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

C21H15BrClN3 — CID 3497115

IUPAC2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine
SMILESCN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H15BrClN3/c1-26-19-12-11-17(23)13-18(19)20(14-5-3-2-4-6-14)24-25-21(26)15-7-9-16(22)10-8-15/h2-13H,1H3
InChIKeyHJRUTTGCJXGKRA-UHFFFAOYSA-N
MW424.73 g/mol
LogP5.75
Rot. Bonds2

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

2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine (PubChem CID 3497115) has the molecular formula C21H15BrClN3 and a molecular weight of 424.73 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine
PubChem CID3497115
Molecular FormulaC21H15BrClN3
Molecular Weight424.73 g/mol
Exact Mass423.01
IUPAC Name2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine
SMILESCN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H15BrClN3/c1-26-19-12-11-17(23)13-18(19)20(14-5-3-2-4-6-14)24-25-21(26)15-7-9-16(22)10-8-15/h2-13H,1H3
InChIKeyHJRUTTGCJXGKRA-UHFFFAOYSA-N
XLogP5.75
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.73
LogP ≤ 55.75
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-methyl-5-phenyl-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine (CID 3497115) is 2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine is CN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine?
The InChIKey is HJRUTTGCJXGKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3/c1-26-19-12-11-17(23)13-18(19)20(14-5-3-2-4-6-14)24-25-21(26)15-7-9-16(22)10-8-15/h2-13H,1H3.
What are the key properties of 2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-chloro-1-methyl-5-phenyl-1,3,4-benzotriazepine has a molecular weight of 424.73 g/mol, XLogP of 5.75, 2 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-methyl-5-phenyl-1,3,4-benzotriazepine is sourced from PubChem (CID 3497115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).