N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C20H17N5OS2 — CID 18269318

About N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 18269318) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
• PubChem CID: 18269318
• Molecular Formula: C20H17N5OS2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.09
• IUPAC Name: N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
• SMILES: O=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C20H17N5OS2/c26-18(13-25-19(23-24-20(25)27)17-7-4-12-28-17)22-16-10-8-15(9-11-16)21-14-5-2-1-3-6-14/h1-12,21H,13H2,(H,22,26)(H,24,27)
• InChIKey: HAZXHMCFKLWJIF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 74.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?

The IUPAC name of N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 18269318) is N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

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

The canonical SMILES for N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is O=C(Cn1c(-c2cccs2)n[nH]c1=S)Nc1ccc(Nc2ccccc2)cc1.

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

The InChIKey is HAZXHMCFKLWJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c26-18(13-25-19(23-24-20(25)27)17-7-4-12-28-17)22-16-10-8-15(9-11-16)21-14-5-2-1-3-6-14/h1-12,21H,13H2,(H,22,26)(H,24,27).

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

N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 407.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 18269318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).