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

C22H20N6O3S — CID 44513261

IUPAC3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
SMILESCOCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIInChI=1S/C22H20N6O3S/c1-14-9-20(32-25-14)27-6-5-19-21(22(27)29)28(26-24-19)13-15-3-4-18-16(10-15)11-17(12-23-18)31-8-7-30-2/h3-6,9-12H,7-8,13H2,1-2H3
InChIKeyYHLFNYJSVQHEJN-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.97
Rot. Bonds7

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

3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one (PubChem CID 44513261) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
PubChem CID44513261
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one
SMILESCOCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIInChI=1S/C22H20N6O3S/c1-14-9-20(32-25-14)27-6-5-19-21(22(27)29)28(26-24-19)13-15-3-4-18-16(10-15)11-17(12-23-18)31-8-7-30-2/h3-6,9-12H,7-8,13H2,1-2H3
InChIKeyYHLFNYJSVQHEJN-UHFFFAOYSA-N
XLogP2.97
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The IUPAC name of 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one (CID 44513261) is 3-[[3-(2-methoxyethoxy)quinolin-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-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one is COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1.
What is the InChIKey of 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
The InChIKey is YHLFNYJSVQHEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-14-9-20(32-25-14)27-6-5-19-21(22(27)29)28(26-24-19)13-15-3-4-18-16(10-15)11-17(12-23-18)31-8-7-30-2/h3-6,9-12H,7-8,13H2,1-2H3.
What are the key properties of 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one?
3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one has a molecular weight of 448.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-(3-methyl-1,2-thiazol-5-yl)triazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 44513261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).