N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C22H23N5O4S — CID 17019314

IUPACN-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O4S/c1-4-26-20(12-21(29)23-18-9-8-14(2)10-15(18)3)24-25-22(26)32-13-19(28)16-6-5-7-17(11-16)27(30)31/h5-11H,4,12-13H2,1-3H3,(H,23,29)
InChIKeyUJYOCXBRUXVPRS-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.98
Rot. Bonds9

About N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 17019314) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID17019314
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N5O4S/c1-4-26-20(12-21(29)23-18-9-8-14(2)10-15(18)3)24-25-22(26)32-13-19(28)16-6-5-7-17(11-16)27(30)31/h5-11H,4,12-13H2,1-3H3,(H,23,29)
InChIKeyUJYOCXBRUXVPRS-UHFFFAOYSA-N
XLogP3.98
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.98
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-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945367
N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 126144205
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3458661
2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 2220101
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 126142477
N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3571446
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 126139723
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 28563499
N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 126355349
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4533858
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3504040

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 17019314) is N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is UJYOCXBRUXVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-4-26-20(12-21(29)23-18-9-8-14(2)10-15(18)3)24-25-22(26)32-13-19(28)16-6-5-7-17(11-16)27(30)31/h5-11H,4,12-13H2,1-3H3,(H,23,29).
What are the key properties of N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 453.52 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 17019314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).