2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

C22H24N4O5S — CID 1254031

IUPAC2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1CC
InChIInChI=1S/C22H24N4O5S/c1-4-25-21(13-31-19-10-9-15(3)11-20(19)30-5-2)23-24-22(25)32-14-18(27)16-7-6-8-17(12-16)26(28)29/h6-12H,4-5,13-14H2,1-3H3
InChIKeyRKNPMGTXBLADLE-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.47
Rot. Bonds11

About 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 1254031) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID1254031
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1CC
InChIInChI=1S/C22H24N4O5S/c1-4-25-21(13-31-19-10-9-15(3)11-20(19)30-5-2)23-24-22(25)32-14-18(27)16-7-6-8-17(12-16)26(28)29/h6-12H,4-5,13-14H2,1-3H3
InChIKeyRKNPMGTXBLADLE-UHFFFAOYSA-N
XLogP4.47
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 1254031) is 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1CC.
What is the InChIKey of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is RKNPMGTXBLADLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-25-21(13-31-19-10-9-15(3)11-20(19)30-5-2)23-24-22(25)32-14-18(27)16-7-6-8-17(12-16)26(28)29/h6-12H,4-5,13-14H2,1-3H3.
What are the key properties of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 456.52 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1254031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).