N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C21H18N4O2S2 — CID 38507615

About N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 38507615) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
• PubChem CID: 38507615
• Molecular Formula: C21H18N4O2S2
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.09
• IUPAC Name: N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
• SMILES: Cc1ccc(Oc2ccccc2NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1
• InChI: InChI=1S/C21H18N4O2S2/c1-14-8-10-15(11-9-14)27-17-6-3-2-5-16(17)22-19(26)13-25-20(23-24-21(25)28)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,22,26)(H,24,28)
• InChIKey: ZGSVIOMVTBBYSF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 38507615) is N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

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

The canonical SMILES for N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is Cc1ccc(Oc2ccccc2NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1.

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

The InChIKey is ZGSVIOMVTBBYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-14-8-10-15(11-9-14)27-17-6-3-2-5-16(17)22-19(26)13-25-20(23-24-21(25)28)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,22,26)(H,24,28).

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

N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 422.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 38507615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).