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

C20H14N6O2 — CID 57407143

IUPAC3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESOc1cccc(-c2cnc3nnc(COc4ccnc5ccccc45)n3n2)c1
InChIInChI=1S/C20H14N6O2/c27-14-5-3-4-13(10-14)17-11-22-20-24-23-19(26(20)25-17)12-28-18-8-9-21-16-7-2-1-6-15(16)18/h1-11,27H,12H2
InChIKeyBERXHPTUMCPUNT-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.02
Rot. Bonds4

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

3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (PubChem CID 57407143) has the molecular formula C20H14N6O2 and a molecular weight of 370.37 g/mol. Its IUPAC name is 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.

Molecular Properties

Compound Name3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
PubChem CID57407143
Molecular FormulaC20H14N6O2
Molecular Weight370.37 g/mol
Exact Mass370.12
IUPAC Name3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESOc1cccc(-c2cnc3nnc(COc4ccnc5ccccc45)n3n2)c1
InChIInChI=1S/C20H14N6O2/c27-14-5-3-4-13(10-14)17-11-22-20-24-23-19(26(20)25-17)12-28-18-8-9-21-16-7-2-1-6-15(16)18/h1-11,27H,12H2
InChIKeyBERXHPTUMCPUNT-UHFFFAOYSA-N
XLogP3.02
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The IUPAC name of 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (CID 57407143) is 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.
What is the SMILES notation for 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The canonical SMILES for 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is Oc1cccc(-c2cnc3nnc(COc4ccnc5ccccc45)n3n2)c1.
What is the InChIKey of 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The InChIKey is BERXHPTUMCPUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O2/c27-14-5-3-4-13(10-14)17-11-22-20-24-23-19(26(20)25-17)12-28-18-8-9-21-16-7-2-1-6-15(16)18/h1-11,27H,12H2.
What are the key properties of 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol has a molecular weight of 370.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(quinolin-4-yloxymethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is sourced from PubChem (CID 57407143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).