2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide

C22H24N6O5S — CID 2220031

IUPAC2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O5S/c1-4-27-19(12-20(29)23-15-7-9-17(33-3)10-8-15)25-26-22(27)34-13-21(30)24-16-6-5-14(2)18(11-16)28(31)32/h5-11H,4,12-13H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyCCQHYHYTUASEIZ-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.44
Rot. Bonds10

About 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide

2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 2220031) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID2220031
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O5S/c1-4-27-19(12-20(29)23-15-7-9-17(33-3)10-8-15)25-26-22(27)34-13-21(30)24-16-6-5-14(2)18(11-16)28(31)32/h5-11H,4,12-13H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyCCQHYHYTUASEIZ-UHFFFAOYSA-N
XLogP3.44
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
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

2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126177127
N-[[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126179485
2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 5137698
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865
2-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3366607
2-[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3885308
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3504040
N-(4-fluorophenyl)-2-[5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4243373
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138415
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17304604
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3908257
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3933459

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 2220031) is 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is CCQHYHYTUASEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-4-27-19(12-20(29)23-15-7-9-17(33-3)10-8-15)25-26-22(27)34-13-21(30)24-16-6-5-14(2)18(11-16)28(31)32/h5-11H,4,12-13H2,1-3H3,(H,23,29)(H,24,30).
What are the key properties of 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 484.54 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2220031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).