3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine

C22H14BrN5 — CID 117058474

IUPAC3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESBrc1cccc(-c2nnc3nc(-c4ccccc4)c(-c4ccccc4)nn23)c1
InChIInChI=1S/C22H14BrN5/c23-18-13-7-12-17(14-18)21-25-26-22-24-19(15-8-3-1-4-9-15)20(27-28(21)22)16-10-5-2-6-11-16/h1-14H
InChIKeyINZZPVLLKJYSHC-UHFFFAOYSA-N
MW428.29 g/mol
LogP5.28
Rot. Bonds3

About 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine

3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine (PubChem CID 117058474) has the molecular formula C22H14BrN5 and a molecular weight of 428.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine.

Molecular Properties

Compound Name3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
PubChem CID117058474
Molecular FormulaC22H14BrN5
Molecular Weight428.29 g/mol
Exact Mass427.04
IUPAC Name3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESBrc1cccc(-c2nnc3nc(-c4ccccc4)c(-c4ccccc4)nn23)c1
InChIInChI=1S/C22H14BrN5/c23-18-13-7-12-17(14-18)21-25-26-22-24-19(15-8-3-1-4-9-15)20(27-28(21)22)16-10-5-2-6-11-16/h1-14H
InChIKeyINZZPVLLKJYSHC-UHFFFAOYSA-N
XLogP5.28
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The IUPAC name of 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine (CID 117058474) is 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine.
What is the SMILES notation for 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The canonical SMILES for 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine is Brc1cccc(-c2nnc3nc(-c4ccccc4)c(-c4ccccc4)nn23)c1.
What is the InChIKey of 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The InChIKey is INZZPVLLKJYSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN5/c23-18-13-7-12-17(14-18)21-25-26-22-24-19(15-8-3-1-4-9-15)20(27-28(21)22)16-10-5-2-6-11-16/h1-14H.
What are the key properties of 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine has a molecular weight of 428.29 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine is sourced from PubChem (CID 117058474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).