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

C27H20N6O — CID 57405872

IUPAC6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESc1ccc(COc2ccc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1
InChIInChI=1S/C27H20N6O/c1-2-5-19(6-3-1)18-34-23-11-9-21(10-12-23)25-17-29-27-31-30-26(33(27)32-25)16-20-8-13-24-22(15-20)7-4-14-28-24/h1-15,17H,16,18H2
InChIKeyRQLMJLSBVGTUKX-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.90
Rot. Bonds6

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

6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 57405872) has the molecular formula C27H20N6O and a molecular weight of 444.50 g/mol. Its IUPAC name is 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PubChem CID57405872
Molecular FormulaC27H20N6O
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC Name6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESc1ccc(COc2ccc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1
InChIInChI=1S/C27H20N6O/c1-2-5-19(6-3-1)18-34-23-11-9-21(10-12-23)25-17-29-27-31-30-26(33(27)32-25)16-20-8-13-24-22(15-20)7-4-14-28-24/h1-15,17H,16,18H2
InChIKeyRQLMJLSBVGTUKX-UHFFFAOYSA-N
XLogP4.90
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 57405872) is 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is c1ccc(COc2ccc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1.
What is the InChIKey of 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The InChIKey is RQLMJLSBVGTUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O/c1-2-5-19(6-3-1)18-34-23-11-9-21(10-12-23)25-17-29-27-31-30-26(33(27)32-25)16-20-8-13-24-22(15-20)7-4-14-28-24/h1-15,17H,16,18H2.
What are the key properties of 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline has a molecular weight of 444.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is sourced from PubChem (CID 57405872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).