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

C20H16N6OS — CID 44512932

IUPAC5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
SMILESCc1cc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)sn1
InChIInChI=1S/C20H16N6OS/c1-12-10-18(28-23-12)25-9-7-17-19(20(25)27)26(24-22-17)13(2)14-5-6-16-15(11-14)4-3-8-21-16/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyOQHITEJUTZFJMP-ZDUSSCGKSA-N
MW388.46 g/mol
LogP3.50
Rot. Bonds3

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

5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one (PubChem CID 44512932) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
PubChem CID44512932
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
SMILESCc1cc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)sn1
InChIInChI=1S/C20H16N6OS/c1-12-10-18(28-23-12)25-9-7-17-19(20(25)27)26(24-22-17)13(2)14-5-6-16-15(11-14)4-3-8-21-16/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyOQHITEJUTZFJMP-ZDUSSCGKSA-N
XLogP3.50
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one?
The IUPAC name of 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one (CID 44512932) is 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one is Cc1cc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)sn1.
What is the InChIKey of 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one?
The InChIKey is OQHITEJUTZFJMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16N6OS/c1-12-10-18(28-23-12)25-9-7-17-19(20(25)27)26(24-22-17)13(2)14-5-6-16-15(11-14)4-3-8-21-16/h3-11,13H,1-2H3/t13-/m0/s1.
What are the key properties of 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one?
5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one has a molecular weight of 388.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,2-thiazol-5-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 44512932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).