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

C22H25N5O5S — CID 43869714

IUPAC2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C(C)C
InChIInChI=1S/C22H25N5O5S/c1-14(2)26-21(15(3)32-19-8-6-5-7-18(19)31-4)24-25-22(26)33-13-20(28)23-16-9-11-17(12-10-16)27(29)30/h5-12,14-15H,13H2,1-4H3,(H,23,28)
InChIKeyCLYIGFRWEHHSOT-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.65
Rot. Bonds10

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

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 43869714) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID43869714
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C(C)C
InChIInChI=1S/C22H25N5O5S/c1-14(2)26-21(15(3)32-19-8-6-5-7-18(19)31-4)24-25-22(26)33-13-20(28)23-16-9-11-17(12-10-16)27(29)30/h5-12,14-15H,13H2,1-4H3,(H,23,28)
InChIKeyCLYIGFRWEHHSOT-UHFFFAOYSA-N
XLogP4.65
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(4-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869864
2-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19635817
N-(2,6-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869745
N-(4-acetamidophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868054
N-(4-propan-2-ylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866875
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869771
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43885000
2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7321169
N-(2,5-difluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869800
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869781
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869867
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866871

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 43869714) is 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C(C)C.
What is the InChIKey of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is CLYIGFRWEHHSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-14(2)26-21(15(3)32-19-8-6-5-7-18(19)31-4)24-25-22(26)33-13-20(28)23-16-9-11-17(12-10-16)27(29)30/h5-12,14-15H,13H2,1-4H3,(H,23,28).
What are the key properties of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 471.54 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43869714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).