7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine

C20H15BrN4 — CID 135426026

IUPAC7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=Nc3ccc(Br)cc3C(c3ccncc3)=NN2)cc1
InChIInChI=1S/C20H15BrN4/c1-13-2-4-15(5-3-13)20-23-18-7-6-16(21)12-17(18)19(24-25-20)14-8-10-22-11-9-14/h2-12H,1H3,(H,23,25)
InChIKeyLIQWDZUNKWPVTR-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.59
Rot. Bonds2

About 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine

7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine (PubChem CID 135426026) has the molecular formula C20H15BrN4 and a molecular weight of 391.27 g/mol. Its IUPAC name is 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
PubChem CID135426026
Molecular FormulaC20H15BrN4
Molecular Weight391.27 g/mol
Exact Mass390.05
IUPAC Name7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=Nc3ccc(Br)cc3C(c3ccncc3)=NN2)cc1
InChIInChI=1S/C20H15BrN4/c1-13-2-4-15(5-3-13)20-23-18-7-6-16(21)12-17(18)19(24-25-20)14-8-10-22-11-9-14/h2-12H,1H3,(H,23,25)
InChIKeyLIQWDZUNKWPVTR-UHFFFAOYSA-N
XLogP4.59
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine (CID 135426026) is 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine is Cc1ccc(C2=Nc3ccc(Br)cc3C(c3ccncc3)=NN2)cc1.
What is the InChIKey of 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The InChIKey is LIQWDZUNKWPVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4/c1-13-2-4-15(5-3-13)20-23-18-7-6-16(21)12-17(18)19(24-25-20)14-8-10-22-11-9-14/h2-12H,1H3,(H,23,25).
What are the key properties of 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine?
7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine has a molecular weight of 391.27 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-methylphenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135426026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).