2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C17H16N6O3S — CID 71005994

IUPAC2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H16N6O3S/c1-2-22-16(14-9-8-13(10-18-14)23(25)26)20-21-17(22)27-11-15(24)19-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,19,24)
InChIKeyRUABIEBKRFBTTG-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.00
Rot. Bonds7

About 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71005994) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71005994
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H16N6O3S/c1-2-22-16(14-9-8-13(10-18-14)23(25)26)20-21-17(22)27-11-15(24)19-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,19,24)
InChIKeyRUABIEBKRFBTTG-UHFFFAOYSA-N
XLogP3.00
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.00
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-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19729231
2-[[5-(3,5-difluoro-2-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006646
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371344
2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19733002
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7813612
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453
2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 2981943
2-[[4-ethyl-5-(6-isocyano-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 123607885
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371348
N-(4-ethylphenyl)-2-[[4-ethyl-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006415

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71005994) is 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is RUABIEBKRFBTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-2-22-16(14-9-8-13(10-18-14)23(25)26)20-21-17(22)27-11-15(24)19-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,19,24).
What are the key properties of 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 384.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71005994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).