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

C18H17N5O4S — CID 2326128

IUPAC2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2[N+](=O)[O-])n1)NCCOc1ccccc1
InChIInChI=1S/C18H17N5O4S/c24-16(19-10-11-27-13-6-2-1-3-7-13)12-28-18-20-17(21-22-18)14-8-4-5-9-15(14)23(25)26/h1-9H,10-12H2,(H,19,24)(H,20,21,22)
InChIKeyIXSFGSSADHURKR-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.67
Rot. Bonds9

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

2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (PubChem CID 2326128) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
PubChem CID2326128
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2[N+](=O)[O-])n1)NCCOc1ccccc1
InChIInChI=1S/C18H17N5O4S/c24-16(19-10-11-27-13-6-2-1-3-7-13)12-28-18-20-17(21-22-18)14-8-4-5-9-15(14)23(25)26/h1-9H,10-12H2,(H,19,24)(H,20,21,22)
InChIKeyIXSFGSSADHURKR-UHFFFAOYSA-N
XLogP2.67
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 22579634
N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8535303
N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237090
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 29427605
3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 2303295
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
N-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041
2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60876015
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7770861
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78815147
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (CID 2326128) is 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is O=C(CSc1n[nH]c(-c2ccccc2[N+](=O)[O-])n1)NCCOc1ccccc1.
What is the InChIKey of 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is IXSFGSSADHURKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c24-16(19-10-11-27-13-6-2-1-3-7-13)12-28-18-20-17(21-22-18)14-8-4-5-9-15(14)23(25)26/h1-9H,10-12H2,(H,19,24)(H,20,21,22).
What are the key properties of 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?
2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 399.43 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 2326128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).