3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine

C23H16BrN5O — CID 117058479

IUPAC3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESCOc1ccc(Br)cc1-c1nnc2nc(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C23H16BrN5O/c1-30-19-13-12-17(24)14-18(19)22-26-27-23-25-20(15-8-4-2-5-9-15)21(28-29(22)23)16-10-6-3-7-11-16/h2-14H,1H3
InChIKeyLQPQEGCBONJBFR-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.29
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine

3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine (PubChem CID 117058479) has the molecular formula C23H16BrN5O and a molecular weight of 458.32 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
PubChem CID117058479
Molecular FormulaC23H16BrN5O
Molecular Weight458.32 g/mol
Exact Mass457.05
IUPAC Name3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESCOc1ccc(Br)cc1-c1nnc2nc(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C23H16BrN5O/c1-30-19-13-12-17(24)14-18(19)22-26-27-23-25-20(15-8-4-2-5-9-15)21(28-29(22)23)16-10-6-3-7-11-16/h2-14H,1H3
InChIKeyLQPQEGCBONJBFR-UHFFFAOYSA-N
XLogP5.29
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine with MolForge

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Related Compounds

3-(3-bromophenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 117058474
4-bromo-2-methoxy-1-phenylbenzene
CID 18379655
3-(5-bromo-2-methoxyphenyl)-1,5-dimethyl-1,2,4-triazole
CID 82489434
2-(5-bromo-2-methoxyphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine
CID 63617266
6,7-dimethoxy-2,3-diphenylquinoxaline
CID 1236458
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
CID 6789971
2,3,7-triphenyl-6-(2-phenylphenyl)imidazo[1,2-b][1,2,4]triazine
CID 71430486
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144
(3-bromo-6-methoxy-2-phenylpyrazolo[1,5-a]pyridin-7-yl)-trimethylsilane
CID 86704676
2-(5-bromo-2-methoxyphenyl)-5-methoxy-4-methyl-1,3-thiazole
CID 116887531
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 112742100
2-(2,5-dibromophenyl)-3-phenylquinoxaline
CID 101356816

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine (CID 117058479) is 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine is COc1ccc(Br)cc1-c1nnc2nc(-c3ccccc3)c(-c3ccccc3)nn12.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The InChIKey is LQPQEGCBONJBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5O/c1-30-19-13-12-17(24)14-18(19)22-26-27-23-25-20(15-8-4-2-5-9-15)21(28-29(22)23)16-10-6-3-7-11-16/h2-14H,1H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine has a molecular weight of 458.32 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine is sourced from PubChem (CID 117058479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).