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

C21H16BrN3 — CID 135403994

IUPAC5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1ccc(Br)cc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C21H16BrN3/c1-14-7-12-19-18(13-14)20(15-8-10-17(22)11-9-15)24-25-21(23-19)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,25)
InChIKeyGHMFPRWEOQCFFQ-UHFFFAOYSA-N
MW390.28 g/mol
LogP5.19
Rot. Bonds2

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

5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135403994) has the molecular formula C21H16BrN3 and a molecular weight of 390.28 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135403994
Molecular FormulaC21H16BrN3
Molecular Weight390.28 g/mol
Exact Mass389.05
IUPAC Name5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine
SMILESCc1ccc2c(c1)C(c1ccc(Br)cc1)=NNC(c1ccccc1)=N2
InChIInChI=1S/C21H16BrN3/c1-14-7-12-19-18(13-14)20(15-8-10-17(22)11-9-15)24-25-21(23-19)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,25)
InChIKeyGHMFPRWEOQCFFQ-UHFFFAOYSA-N
XLogP5.19
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine (CID 135403994) is 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine is Cc1ccc2c(c1)C(c1ccc(Br)cc1)=NNC(c1ccccc1)=N2.
What is the InChIKey of 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is GHMFPRWEOQCFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3/c1-14-7-12-19-18(13-14)20(15-8-10-17(22)11-9-15)24-25-21(23-19)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,25).
What are the key properties of 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine?
5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 390.28 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7-methyl-2-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135403994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).