N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22F2N4O2S — CID 21166518

About N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21166518) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21166518
• Molecular Formula: C22H22F2N4O2S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C22H22F2N4O2S/c1-4-10-28-20(12-30-19-7-5-6-14(2)15(19)3)26-27-22(28)31-13-21(29)25-18-9-8-16(23)11-17(18)24/h4-9,11H,1,10,12-13H2,2-3H3,(H,25,29)
• InChIKey: LXJNLKBXHSYQNM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21166518) is N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(F)cc1F.

What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is LXJNLKBXHSYQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-4-10-28-20(12-30-19-7-5-6-14(2)15(19)3)26-27-22(28)31-13-21(29)25-18-9-8-16(23)11-17(18)24/h4-9,11H,1,10,12-13H2,2-3H3,(H,25,29).

What are the key properties of N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21166518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).