2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

C18H17Cl3N4OS2 — CID 19718227

About 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 19718227) has the molecular formula C18H17Cl3N4OS2 and a molecular weight of 475.85 g/mol. Its IUPAC name is 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 19718227
• Molecular Formula: C18H17Cl3N4OS2
• Molecular Weight: 475.85 g/mol
• Exact Mass: 473.99
• IUPAC Name: 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: Cc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C(C)C)cs1
• InChI: InChI=1S/C18H17Cl3N4OS2/c1-9(2)25-17(11-4-10(3)27-7-11)23-24-18(25)28-8-16(26)22-15-6-13(20)12(19)5-14(15)21/h4-7,9H,8H2,1-3H3,(H,22,26)
• InChIKey: XSYZMHZNROVJNK-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.85
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 19718227) is 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The canonical SMILES for 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C(C)C)cs1.

What is the InChIKey of 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The InChIKey is XSYZMHZNROVJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N4OS2/c1-9(2)25-17(11-4-10(3)27-7-11)23-24-18(25)28-8-16(26)22-15-6-13(20)12(19)5-14(15)21/h4-7,9H,8H2,1-3H3,(H,22,26).

What are the key properties of 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 475.85 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 19718227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).