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

C21H16N6O — CID 127046732

IUPAC6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESCOc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C21H16N6O/c1-28-17-6-2-4-16(12-17)19-13-23-21-25-24-20(27(21)26-19)11-14-7-8-18-15(10-14)5-3-9-22-18/h2-10,12-13H,11H2,1H3
InChIKeyGEIAWGSLQVBVDC-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.33
Rot. Bonds4

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

6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 127046732) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PubChem CID127046732
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESCOc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C21H16N6O/c1-28-17-6-2-4-16(12-17)19-13-23-21-25-24-20(27(21)26-19)11-14-7-8-18-15(10-14)5-3-9-22-18/h2-10,12-13H,11H2,1H3
InChIKeyGEIAWGSLQVBVDC-UHFFFAOYSA-N
XLogP3.33
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 127046732) is 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is COc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1.
What is the InChIKey of 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The InChIKey is GEIAWGSLQVBVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c1-28-17-6-2-4-16(12-17)19-13-23-21-25-24-20(27(21)26-19)11-14-7-8-18-15(10-14)5-3-9-22-18/h2-10,12-13H,11H2,1H3.
What are the key properties of 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline has a molecular weight of 368.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is sourced from PubChem (CID 127046732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).