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

C23H15N7 — CID 57406043

IUPAC3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline
SMILESc1cnc2ccc(Cc3nnc4ncc(-c5cnc6ccccc6c5)nn34)cc2c1
InChIInChI=1S/C23H15N7/c1-2-6-19-17(4-1)12-18(13-25-19)21-14-26-23-28-27-22(30(23)29-21)11-15-7-8-20-16(10-15)5-3-9-24-20/h1-10,12-14H,11H2
InChIKeyIGSBUFFQHAFSOT-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.87
Rot. Bonds3

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

3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline (PubChem CID 57406043) has the molecular formula C23H15N7 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline.

Molecular Properties

Compound Name3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline
PubChem CID57406043
Molecular FormulaC23H15N7
Molecular Weight389.42 g/mol
Exact Mass389.14
IUPAC Name3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline
SMILESc1cnc2ccc(Cc3nnc4ncc(-c5cnc6ccccc6c5)nn34)cc2c1
InChIInChI=1S/C23H15N7/c1-2-6-19-17(4-1)12-18(13-25-19)21-14-26-23-28-27-22(30(23)29-21)11-15-7-8-20-16(10-15)5-3-9-24-20/h1-10,12-14H,11H2
InChIKeyIGSBUFFQHAFSOT-UHFFFAOYSA-N
XLogP3.87
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline?
The IUPAC name of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline (CID 57406043) is 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline.
What is the SMILES notation for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline?
The canonical SMILES for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline is c1cnc2ccc(Cc3nnc4ncc(-c5cnc6ccccc6c5)nn34)cc2c1.
What is the InChIKey of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline?
The InChIKey is IGSBUFFQHAFSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N7/c1-2-6-19-17(4-1)12-18(13-25-19)21-14-26-23-28-27-22(30(23)29-21)11-15-7-8-20-16(10-15)5-3-9-24-20/h1-10,12-14H,11H2.
What are the key properties of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline?
3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline has a molecular weight of 389.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]quinoline is sourced from PubChem (CID 57406043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).