4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline

C21H15BrN6O2 — CID 57406573

IUPAC4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline
SMILESCOc1ccc2c(OCc3nnc4ncc(-c5ccc(Br)cc5)nn34)ccnc2c1
InChIInChI=1S/C21H15BrN6O2/c1-29-15-6-7-16-17(10-15)23-9-8-19(16)30-12-20-25-26-21-24-11-18(27-28(20)21)13-2-4-14(22)5-3-13/h2-11H,12H2,1H3
InChIKeySRGKQQZAQGFZDE-UHFFFAOYSA-N
MW463.30 g/mol
LogP4.08
Rot. Bonds5

About 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline

4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline (PubChem CID 57406573) has the molecular formula C21H15BrN6O2 and a molecular weight of 463.30 g/mol. Its IUPAC name is 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline.

Molecular Properties

Compound Name4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline
PubChem CID57406573
Molecular FormulaC21H15BrN6O2
Molecular Weight463.30 g/mol
Exact Mass462.04
IUPAC Name4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline
SMILESCOc1ccc2c(OCc3nnc4ncc(-c5ccc(Br)cc5)nn34)ccnc2c1
InChIInChI=1S/C21H15BrN6O2/c1-29-15-6-7-16-17(10-15)23-9-8-19(16)30-12-20-25-26-21-24-11-18(27-28(20)21)13-2-4-14(22)5-3-13/h2-11H,12H2,1H3
InChIKeySRGKQQZAQGFZDE-UHFFFAOYSA-N
XLogP4.08
TPSA87.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline?
The IUPAC name of 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline (CID 57406573) is 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline.
What is the SMILES notation for 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline?
The canonical SMILES for 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline is COc1ccc2c(OCc3nnc4ncc(-c5ccc(Br)cc5)nn34)ccnc2c1.
What is the InChIKey of 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline?
The InChIKey is SRGKQQZAQGFZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6O2/c1-29-15-6-7-16-17(10-15)23-9-8-19(16)30-12-20-25-26-21-24-11-18(27-28(20)21)13-2-4-14(22)5-3-13/h2-11H,12H2,1H3.
What are the key properties of 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline?
4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline has a molecular weight of 463.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]-7-methoxyquinoline is sourced from PubChem (CID 57406573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).