N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H15N5O4S2 — CID 3536121

IUPACN-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O4S2/c1-2-25-10-5-6-11(12(8-10)21(23)24)17-14(22)9-27-16-18-15(19-20-16)13-4-3-7-26-13/h3-8H,2,9H2,1H3,(H,17,22)(H,18,19,20)
InChIKeyGFZAQDAIPISQLC-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.57
Rot. Bonds8

About N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3536121) has the molecular formula C16H15N5O4S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3536121
Molecular FormulaC16H15N5O4S2
Molecular Weight405.46 g/mol
Exact Mass405.06
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O4S2/c1-2-25-10-5-6-11(12(8-10)21(23)24)17-14(22)9-27-16-18-15(19-20-16)13-4-3-7-26-13/h3-8H,2,9H2,1H3,(H,17,22)(H,18,19,20)
InChIKeyGFZAQDAIPISQLC-UHFFFAOYSA-N
XLogP3.57
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4855504
N-(2,5-dimethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3592973
N-(4-methoxy-2-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3636584
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
N-naphthalen-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3998683
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide
CID 55324160
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908512
N-(3-ethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456673
N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23770323
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5130921
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3536121) is N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GFZAQDAIPISQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S2/c1-2-25-10-5-6-11(12(8-10)21(23)24)17-14(22)9-27-16-18-15(19-20-16)13-4-3-7-26-13/h3-8H,2,9H2,1H3,(H,17,22)(H,18,19,20).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3536121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).