2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C19H17Cl3N4O2S — CID 1254050

About 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 1254050) has the molecular formula C19H17Cl3N4O2S and a molecular weight of 471.80 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
• PubChem CID: 1254050
• Molecular Formula: C19H17Cl3N4O2S
• Molecular Weight: 471.80 g/mol
• Exact Mass: 470.01
• IUPAC Name: 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
• SMILES: Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C
• InChI: InChI=1S/C19H17Cl3N4O2S/c1-11-5-3-4-6-15(11)28-9-16-24-25-19(26(16)2)29-10-17(27)23-18-13(21)7-12(20)8-14(18)22/h3-8H,9-10H2,1-2H3,(H,23,27)
• InChIKey: CGESRVZZBMATSY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.80
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The IUPAC name of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 1254050) is 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The canonical SMILES for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C.

What is the InChIKey of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The InChIKey is CGESRVZZBMATSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2S/c1-11-5-3-4-6-15(11)28-9-16-24-25-19(26(16)2)29-10-17(27)23-18-13(21)7-12(20)8-14(18)22/h3-8H,9-10H2,1-2H3,(H,23,27).

What are the key properties of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 471.80 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 1254050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).