ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate

C23H33N3O5S — CID 59983488

About ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate

ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 59983488) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate
• PubChem CID: 59983488
• Molecular Formula: C23H33N3O5S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.21
• IUPAC Name: ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate
• SMILES: CCOCCn1nc(-c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)nc1C(=O)OCC
• InChI: InChI=1S/C23H33N3O5S/c1-8-29-15-14-26-19(20(27)30-9-2)24-18(25-26)16-10-12-17(13-11-16)32-23(6,7)21(28)31-22(3,4)5/h10-13H,8-9,14-15H2,1-7H3
• InChIKey: OXXHAONEPHRSQQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 92.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate?

The IUPAC name of ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate (CID 59983488) is ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate?

The canonical SMILES for ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate is CCOCCn1nc(-c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)nc1C(=O)OCC.

What is the InChIKey of ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate?

The InChIKey is OXXHAONEPHRSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-8-29-15-14-26-19(20(27)30-9-2)24-18(25-26)16-10-12-17(13-11-16)32-23(6,7)21(28)31-22(3,4)5/h10-13H,8-9,14-15H2,1-7H3.

What are the key properties of ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate?

ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 59983488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).