2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide

C19H19N5O3S — CID 2981943

IUPAC2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCCn1c(CC(=O)Nc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O3S/c1-2-23-17(12-18(25)20-15-6-4-3-5-7-15)21-22-19(23)28-13-14-8-10-16(11-9-14)24(26)27/h3-11H,2,12-13H2,1H3,(H,20,25)
InChIKeyOCGRFZKTSXXSQI-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.68
Rot. Bonds8

About 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide

2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 2981943) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
PubChem CID2981943
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCCn1c(CC(=O)Nc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O3S/c1-2-23-17(12-18(25)20-15-6-4-3-5-7-15)21-22-19(23)28-13-14-8-10-16(11-9-14)24(26)27/h3-11H,2,12-13H2,1H3,(H,20,25)
InChIKeyOCGRFZKTSXXSQI-UHFFFAOYSA-N
XLogP3.68
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
CID 5124578
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19632207
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333000
N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124549156
2-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126344958
2-[[4-ethyl-5-(5-nitro-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005994
2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 2220101
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 2392422
N-[2-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 5239768
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
(2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126176203

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide (CID 2981943) is 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide is CCn1c(CC(=O)Nc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide?
The InChIKey is OCGRFZKTSXXSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-2-23-17(12-18(25)20-15-6-4-3-5-7-15)21-22-19(23)28-13-14-8-10-16(11-9-14)24(26)27/h3-11H,2,12-13H2,1H3,(H,20,25).
What are the key properties of 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide?
2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 397.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 2981943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).