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

C23H25FN4O2S — CID 19637074

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

2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 19637074) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 19637074
• Molecular Formula: C23H25FN4O2S
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.17
• IUPAC Name: 2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C(C)Oc1ccc(C)c(C)c1
• InChI: InChI=1S/C23H25FN4O2S/c1-5-12-28-22(17(4)30-20-11-6-15(2)16(3)13-20)26-27-23(28)31-14-21(29)25-19-9-7-18(24)8-10-19/h5-11,13,17H,1,12,14H2,2-4H3,(H,25,29)
• InChIKey: OKNVXFNXXFDMHM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.09
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 2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 19637074) is 2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C(C)Oc1ccc(C)c(C)c1.

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

The InChIKey is OKNVXFNXXFDMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-5-12-28-22(17(4)30-20-11-6-15(2)16(3)13-20)26-27-23(28)31-14-21(29)25-19-9-7-18(24)8-10-19/h5-11,13,17H,1,12,14H2,2-4H3,(H,25,29).

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

2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 440.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 19637074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).