N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C16H15N5O4S — CID 7558414

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc3ccccn23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4S/c1-10-7-12(21(23)24)13(25-2)8-11(10)17-15(22)9-26-16-19-18-14-5-3-4-6-20(14)16/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyPCIMGRXCPIHSTC-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.69
Rot. Bonds6

About N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 7558414) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID7558414
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc3ccccn23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4S/c1-10-7-12(21(23)24)13(25-2)8-11(10)17-15(22)9-26-16-19-18-14-5-3-4-6-20(14)16/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyPCIMGRXCPIHSTC-UHFFFAOYSA-N
XLogP2.69
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 5024601
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5176023
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3616017
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 3944629
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5126472
2-(2-chloroanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9098737
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3589864
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 26917926
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 4684914
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 29332253
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 8593263

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 7558414) is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is COc1cc(NC(=O)CSc2nnc3ccccn23)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is PCIMGRXCPIHSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-10-7-12(21(23)24)13(25-2)8-11(10)17-15(22)9-26-16-19-18-14-5-3-4-6-20(14)16/h3-8H,9H2,1-2H3,(H,17,22).
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 373.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 7558414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).