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

C17H15N5O4S — CID 2943338

IUPAC2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCOc1ccccc1-c1nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C17H15N5O4S/c1-26-14-9-5-2-6-11(14)16-19-17(21-20-16)27-10-15(23)18-12-7-3-4-8-13(12)22(24)25/h2-9H,10H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyIFVFIWLPAURAFW-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.12
Rot. Bonds7

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

2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 2943338) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID2943338
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCOc1ccccc1-c1nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C17H15N5O4S/c1-26-14-9-5-2-6-11(14)16-19-17(21-20-16)27-10-15(23)18-12-7-3-4-8-13(12)22(24)25/h2-9H,10H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyIFVFIWLPAURAFW-UHFFFAOYSA-N
XLogP3.12
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7901364
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 645628
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 662994
N-(2-ethylphenyl)-2-{[5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1837112
N-(4-methoxy-2-nitrophenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2979105
N-(2-fluorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6459091
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24981249
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 136094757
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2969987
N-(3,4-Dimethylphenyl)-2-((5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl)thio)acetamide
CID 1317277
N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 54575412
2-{[4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 663261

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 2943338) is 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is IFVFIWLPAURAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-26-14-9-5-2-6-11(14)16-19-17(21-20-16)27-10-15(23)18-12-7-3-4-8-13(12)22(24)25/h2-9H,10H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 385.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 2943338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).