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

C17H14N6OS3 — CID 56503323

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

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 56503323) has the molecular formula C17H14N6OS3 and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 56503323
• Molecular Formula: C17H14N6OS3
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.04
• IUPAC Name: 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2nnc(-c3ccsc3)s2)c1
• InChI: InChI=1S/C17H14N6OS3/c1-10-3-2-4-11(7-10)14-19-22-17(25)23(14)8-13(24)18-16-21-20-15(27-16)12-5-6-26-9-12/h2-7,9H,8H2,1H3,(H,22,25)(H,18,21,24)
• InChIKey: BMOOVKNBRXXIIR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 56503323) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2nnc(-c3ccsc3)s2)c1.

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

The InChIKey is BMOOVKNBRXXIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS3/c1-10-3-2-4-11(7-10)14-19-22-17(25)23(14)8-13(24)18-16-21-20-15(27-16)12-5-6-26-9-12/h2-7,9H,8H2,1H3,(H,22,25)(H,18,21,24).

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

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 414.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 56503323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).