3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

C21H16N6O3 — CID 57407326

IUPAC3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESCOc1ccc2c(OCc3nnc4ncc(-c5cccc(O)c5)nn34)ccnc2c1
InChIInChI=1S/C21H16N6O3/c1-29-15-5-6-16-17(10-15)22-8-7-19(16)30-12-20-24-25-21-23-11-18(26-27(20)21)13-3-2-4-14(28)9-13/h2-11,28H,12H2,1H3
InChIKeyOQSHCRHTRVQBNQ-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.03
Rot. Bonds5

About 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (PubChem CID 57407326) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.

Molecular Properties

Compound Name3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
PubChem CID57407326
Molecular FormulaC21H16N6O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESCOc1ccc2c(OCc3nnc4ncc(-c5cccc(O)c5)nn34)ccnc2c1
InChIInChI=1S/C21H16N6O3/c1-29-15-5-6-16-17(10-15)22-8-7-19(16)30-12-20-24-25-21-23-11-18(26-27(20)21)13-3-2-4-14(28)9-13/h2-11,28H,12H2,1H3
InChIKeyOQSHCRHTRVQBNQ-UHFFFAOYSA-N
XLogP3.03
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The IUPAC name of 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (CID 57407326) is 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.
What is the SMILES notation for 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The canonical SMILES for 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is COc1ccc2c(OCc3nnc4ncc(-c5cccc(O)c5)nn34)ccnc2c1.
What is the InChIKey of 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The InChIKey is OQSHCRHTRVQBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3/c1-29-15-5-6-16-17(10-15)22-8-7-19(16)30-12-20-24-25-21-23-11-18(26-27(20)21)13-3-2-4-14(28)9-13/h2-11,28H,12H2,1H3.
What are the key properties of 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol has a molecular weight of 400.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is sourced from PubChem (CID 57407326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).