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

C21H14Cl3N5OS — CID 3889576

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

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 3889576) has the molecular formula C21H14Cl3N5OS and a molecular weight of 490.80 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 3889576
• Molecular Formula: C21H14Cl3N5OS
• Molecular Weight: 490.80 g/mol
• Exact Mass: 489.00
• IUPAC Name: 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C21H14Cl3N5OS/c22-15-10-17(24)18(11-16(15)23)26-19(30)12-31-21-28-27-20(13-6-8-25-9-7-13)29(21)14-4-2-1-3-5-14/h1-11H,12H2,(H,26,30)
• InChIKey: DWVOWTVSKYRXLX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.80
LogP ≤ 5	6.02
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-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 3889576) is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

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

The canonical SMILES for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl.

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

The InChIKey is DWVOWTVSKYRXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N5OS/c22-15-10-17(24)18(11-16(15)23)26-19(30)12-31-21-28-27-20(13-6-8-25-9-7-13)29(21)14-4-2-1-3-5-14/h1-11H,12H2,(H,26,30).

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

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 490.80 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 3889576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).