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

C22H18N6O3 — CID 57406757

IUPAC7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline
SMILESCOc1ccc(-c2cnc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1
InChIInChI=1S/C22H18N6O3/c1-29-15-5-3-14(4-6-15)19-12-24-22-26-25-21(28(22)27-19)13-31-20-9-10-23-18-11-16(30-2)7-8-17(18)20/h3-12H,13H2,1-2H3
InChIKeyKTAHEEWQBULUPZ-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.33
Rot. Bonds6

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

7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline (PubChem CID 57406757) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline.

Molecular Properties

Compound Name7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline
PubChem CID57406757
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline
SMILESCOc1ccc(-c2cnc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1
InChIInChI=1S/C22H18N6O3/c1-29-15-5-3-14(4-6-15)19-12-24-22-26-25-21(28(22)27-19)13-31-20-9-10-23-18-11-16(30-2)7-8-17(18)20/h3-12H,13H2,1-2H3
InChIKeyKTAHEEWQBULUPZ-UHFFFAOYSA-N
XLogP3.33
TPSA96.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline?
The IUPAC name of 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline (CID 57406757) is 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline.
What is the SMILES notation for 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline?
The canonical SMILES for 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline is COc1ccc(-c2cnc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1.
What is the InChIKey of 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline?
The InChIKey is KTAHEEWQBULUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-29-15-5-3-14(4-6-15)19-12-24-22-26-25-21(28(22)27-19)13-31-20-9-10-23-18-11-16(30-2)7-8-17(18)20/h3-12H,13H2,1-2H3.
What are the key properties of 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline?
7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline has a molecular weight of 414.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline is sourced from PubChem (CID 57406757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).