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

C21H16BrN3 — CID 3407974

IUPAC2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine
SMILESCN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H16BrN3/c1-25-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)23-24-21(25)16-11-13-17(22)14-12-16/h2-14H,1H3
InChIKeyWSWYHLXWOLQJNO-UHFFFAOYSA-N
MW390.28 g/mol
LogP5.10
Rot. Bonds2

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

2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine (PubChem CID 3407974) has the molecular formula C21H16BrN3 and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine
PubChem CID3407974
Molecular FormulaC21H16BrN3
Molecular Weight390.28 g/mol
Exact Mass389.05
IUPAC Name2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine
SMILESCN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H16BrN3/c1-25-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)23-24-21(25)16-11-13-17(22)14-12-16/h2-14H,1H3
InChIKeyWSWYHLXWOLQJNO-UHFFFAOYSA-N
XLogP5.10
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine (CID 3407974) is 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine is CN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine?
The InChIKey is WSWYHLXWOLQJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3/c1-25-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)23-24-21(25)16-11-13-17(22)14-12-16/h2-14H,1H3.
What are the key properties of 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine?
2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine has a molecular weight of 390.28 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-methyl-5-phenyl-1,3,4-benzotriazepine is sourced from PubChem (CID 3407974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).