2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide

C17H15N5O6S — CID 16800612

IUPAC2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
SMILESCn1cnnc1SCc1cc(=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)co1
InChIInChI=1S/C17H15N5O6S/c1-21-10-18-20-17(21)29-9-13-6-14(23)15(7-27-13)28-8-16(24)19-11-3-2-4-12(5-11)22(25)26/h2-7,10H,8-9H2,1H3,(H,19,24)
InChIKeyXVZZINCWCFKFMI-UHFFFAOYSA-N
MW417.40 g/mol
LogP1.99
Rot. Bonds8

About 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide

2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide (PubChem CID 16800612) has the molecular formula C17H15N5O6S and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
PubChem CID16800612
Molecular FormulaC17H15N5O6S
Molecular Weight417.40 g/mol
Exact Mass417.07
IUPAC Name2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
SMILESCn1cnnc1SCc1cc(=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)co1
InChIInChI=1S/C17H15N5O6S/c1-21-10-18-20-17(21)29-9-13-6-14(23)15(7-27-13)28-8-16(24)19-11-3-2-4-12(5-11)22(25)26/h2-7,10H,8-9H2,1H3,(H,19,24)
InChIKeyXVZZINCWCFKFMI-UHFFFAOYSA-N
XLogP1.99
TPSA142.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetamide
CID 16800629
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-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
CID 16822777
5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800619
N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 55488418
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)acetamide
CID 2994198
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
2-(4-bromo-2-ethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 19202439
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 1140068
N-(4-fluoro-3-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2062147

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide (CID 16800612) is 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide is Cn1cnnc1SCc1cc(=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)co1.
What is the InChIKey of 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide?
The InChIKey is XVZZINCWCFKFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O6S/c1-21-10-18-20-17(21)29-9-13-6-14(23)15(7-27-13)28-8-16(24)19-11-3-2-4-12(5-11)22(25)26/h2-7,10H,8-9H2,1H3,(H,19,24).
What are the key properties of 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide?
2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide has a molecular weight of 417.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 16800612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).