N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C24H21FN4O2S — CID 17488484

About N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 17488484) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 17488484
• Molecular Formula: C24H21FN4O2S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.14
• IUPAC Name: N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C24H21FN4O2S/c1-16-3-2-4-18(13-16)23-27-28-24(32)29(23)15-22(30)26-14-17-5-9-20(10-6-17)31-21-11-7-19(25)8-12-21/h2-13H,14-15H2,1H3,(H,26,30)(H,28,32)
• InChIKey: KMBZMONIWUFXNK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 17488484) is N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1.

What is the InChIKey of N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is KMBZMONIWUFXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-16-3-2-4-18(13-16)23-27-28-24(32)29(23)15-22(30)26-14-17-5-9-20(10-6-17)31-21-11-7-19(25)8-12-21/h2-13H,14-15H2,1H3,(H,26,30)(H,28,32).

What are the key properties of N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 448.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 17488484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).