1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one

C24H27N3O3S — CID 161251826

About 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one

1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one (PubChem CID 161251826) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one
• PubChem CID: 161251826
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one
• SMILES: C=C(OC)c1cccc(CC(=O)CSc2nnc(COc3cccc(C)c3)n2CC)c1
• InChI: InChI=1S/C24H27N3O3S/c1-5-27-23(15-30-22-11-6-8-17(2)12-22)25-26-24(27)31-16-21(28)14-19-9-7-10-20(13-19)18(3)29-4/h6-13H,3,5,14-16H2,1-2,4H3
• InChIKey: VBJIAVLFQGHYEF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one?

The IUPAC name of 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one (CID 161251826) is 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one.

What is the SMILES notation for 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one?

The canonical SMILES for 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one is C=C(OC)c1cccc(CC(=O)CSc2nnc(COc3cccc(C)c3)n2CC)c1.

What is the InChIKey of 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one?

The InChIKey is VBJIAVLFQGHYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-27-23(15-30-22-11-6-8-17(2)12-22)25-26-24(27)31-16-21(28)14-19-9-7-10-20(13-19)18(3)29-4/h6-13H,3,5,14-16H2,1-2,4H3.

What are the key properties of 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one?

1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one has a molecular weight of 437.57 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-[3-(1-methoxyethenyl)phenyl]propan-2-one is sourced from PubChem (CID 161251826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).