3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one

C18H17N5O2S — CID 2452146

IUPAC3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc2ccccn12
InChIInChI=1S/C18H17N5O2S/c1-18(2)16(25)19-12-7-3-4-8-13(12)23(18)15(24)11-26-17-21-20-14-9-5-6-10-22(14)17/h3-10H,11H2,1-2H3,(H,19,25)
InChIKeyYPRDAXQJUPQMRJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.59
Rot. Bonds3

About 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one (PubChem CID 2452146) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one
PubChem CID2452146
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc2ccccn12
InChIInChI=1S/C18H17N5O2S/c1-18(2)16(25)19-12-7-3-4-8-13(12)23(18)15(24)11-26-17-21-20-14-9-5-6-10-22(14)17/h3-10H,11H2,1-2H3,(H,19,25)
InChIKeyYPRDAXQJUPQMRJ-UHFFFAOYSA-N
XLogP2.59
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one (CID 2452146) is 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc2ccccn12.
What is the InChIKey of 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one?
The InChIKey is YPRDAXQJUPQMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-18(2)16(25)19-12-7-3-4-8-13(12)23(18)15(24)11-26-17-21-20-14-9-5-6-10-22(14)17/h3-10H,11H2,1-2H3,(H,19,25).
What are the key properties of 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one has a molecular weight of 367.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 2452146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).