3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one

C20H16N6O2S — CID 44512611

IUPAC3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
SMILESCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIInChI=1S/C20H16N6O2S/c1-12-7-18(29-23-12)25-6-5-17-19(20(25)27)26(24-22-17)11-13-3-4-16-14(8-13)9-15(28-2)10-21-16/h3-10H,11H2,1-2H3
InChIKeyOESNLUUWYQGKDB-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.95
Rot. Bonds4

About 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one

3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one (PubChem CID 44512611) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
PubChem CID44512611
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
SMILESCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIInChI=1S/C20H16N6O2S/c1-12-7-18(29-23-12)25-6-5-17-19(20(25)27)26(24-22-17)11-13-3-4-16-14(8-13)9-15(28-2)10-21-16/h3-10H,11H2,1-2H3
InChIKeyOESNLUUWYQGKDB-UHFFFAOYSA-N
XLogP2.95
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The IUPAC name of 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one (CID 44512611) is 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one is COc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1.
What is the InChIKey of 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The InChIKey is OESNLUUWYQGKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-12-7-18(29-23-12)25-6-5-17-19(20(25)27)26(24-22-17)11-13-3-4-16-14(8-13)9-15(28-2)10-21-16/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one has a molecular weight of 404.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyquinolin-6-yl)methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 44512611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).