2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide

C18H20N4O2S — CID 55865445

IUPAC2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
SMILESCc1ccccc1SCC(=O)NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C18H20N4O2S/c1-14-7-2-3-8-15(14)25-13-17(23)19-10-6-12-22-18(24)21-11-5-4-9-16(21)20-22/h2-5,7-9,11H,6,10,12-13H2,1H3,(H,19,23)
InChIKeyWBYKTYBSOXEBCW-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.10
Rot. Bonds7

About 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide

2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide (PubChem CID 55865445) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
PubChem CID55865445
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
SMILESCc1ccccc1SCC(=O)NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C18H20N4O2S/c1-14-7-2-3-8-15(14)25-13-17(23)19-10-6-12-22-18(24)21-11-5-4-9-16(21)20-22/h2-5,7-9,11H,6,10,12-13H2,1H3,(H,19,23)
InChIKeyWBYKTYBSOXEBCW-UHFFFAOYSA-N
XLogP2.10
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3,3-diphenylpropanamide
CID 60524723
1-[(2R)-butan-2-yl]-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 94796607
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 78849558
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55863625
(2R)-2-(diethylamino)-3-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
CID 95327050
2-(3,4-dichlorophenyl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 60565783
N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55861984
2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61387565
N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119430704
2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017705
3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55864810
methyl 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 43378341

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide (CID 55865445) is 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide is Cc1ccccc1SCC(=O)NCCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide?
The InChIKey is WBYKTYBSOXEBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-14-7-2-3-8-15(14)25-13-17(23)19-10-6-12-22-18(24)21-11-5-4-9-16(21)20-22/h2-5,7-9,11H,6,10,12-13H2,1H3,(H,19,23).
What are the key properties of 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide?
2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide has a molecular weight of 356.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide is sourced from PubChem (CID 55865445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).