N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide

C17H15ClN4O4S — CID 16800629

IUPACN-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCn1cnnc1SCc1cc(=O)c(OCC(=O)Nc2ccc(Cl)cc2)co1
InChIInChI=1S/C17H15ClN4O4S/c1-22-10-19-21-17(22)27-9-13-6-14(23)15(7-25-13)26-8-16(24)20-12-4-2-11(18)3-5-12/h2-7,10H,8-9H2,1H3,(H,20,24)
InChIKeyKMSCATAYABPMQH-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.73
Rot. Bonds7

About N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide

N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide (PubChem CID 16800629) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide
PubChem CID16800629
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC NameN-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide
SMILESCn1cnnc1SCc1cc(=O)c(OCC(=O)Nc2ccc(Cl)cc2)co1
InChIInChI=1S/C17H15ClN4O4S/c1-22-10-19-21-17(22)27-9-13-6-14(23)15(7-25-13)26-8-16(24)20-12-4-2-11(18)3-5-12/h2-7,10H,8-9H2,1H3,(H,20,24)
InChIKeyKMSCATAYABPMQH-UHFFFAOYSA-N
XLogP2.73
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide with MolForge

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Related Compounds

methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
CID 16800615
2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
CID 16800612
5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800619
5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800618
2-(3-chloro-4-fluorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 134003332
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
2-[[5-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-pyridinyl]oxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 22584956
N-(4-chloro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9350372
N-(3,5-dichlorophenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51052882
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 2343294
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
N-(4-chlorophenyl)-2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 39890141

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide (CID 16800629) is N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide is Cn1cnnc1SCc1cc(=O)c(OCC(=O)Nc2ccc(Cl)cc2)co1.
What is the InChIKey of N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide?
The InChIKey is KMSCATAYABPMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c1-22-10-19-21-17(22)27-9-13-6-14(23)15(7-25-13)26-8-16(24)20-12-4-2-11(18)3-5-12/h2-7,10H,8-9H2,1H3,(H,20,24).
What are the key properties of N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide?
N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 406.85 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 16800629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).