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

C22H25N5O4S — CID 126349162

IUPAC2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2CC)cc1
InChIInChI=1S/C22H25N5O4S/c1-4-16-6-9-18(10-7-16)31-13-20-24-25-22(26(20)5-2)32-14-21(28)23-19-11-8-17(27(29)30)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,28)
InChIKeyDOZAAICKWLCYFX-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.39
Rot. Bonds10

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

2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 126349162) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID126349162
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2CC)cc1
InChIInChI=1S/C22H25N5O4S/c1-4-16-6-9-18(10-7-16)31-13-20-24-25-22(26(20)5-2)32-14-21(28)23-19-11-8-17(27(29)30)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,28)
InChIKeyDOZAAICKWLCYFX-UHFFFAOYSA-N
XLogP4.39
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.39
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-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19632207
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 17262550
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632431
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3142472
2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126173657
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042613
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153799
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19632202
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3504040
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
N-(2-chloro-5-nitrophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5133278
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632194

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 126349162) is 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2CC)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is DOZAAICKWLCYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-4-16-6-9-18(10-7-16)31-13-20-24-25-22(26(20)5-2)32-14-21(28)23-19-11-8-17(27(29)30)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,28).
What are the key properties of 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 126349162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).