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

C23H19Cl3N4O2S — CID 126362766

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

2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 126362766) has the molecular formula C23H19Cl3N4O2S and a molecular weight of 521.86 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 126362766
• Molecular Formula: C23H19Cl3N4O2S
• Molecular Weight: 521.86 g/mol
• Exact Mass: 520.03
• IUPAC Name: 2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: Cc1c(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)ccc2ccccc12
• InChI: InChI=1S/C23H19Cl3N4O2S/c1-13-15-6-4-3-5-14(15)7-8-20(13)32-11-21-28-29-23(30(21)2)33-12-22(31)27-19-10-17(25)16(24)9-18(19)26/h3-10H,11-12H2,1-2H3,(H,27,31)
• InChIKey: JBAVDADJSUBQDC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.86
LogP ≤ 5	6.55
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-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 126362766) is 2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is Cc1c(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)ccc2ccccc12.

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

The InChIKey is JBAVDADJSUBQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4O2S/c1-13-15-6-4-3-5-14(15)7-8-20(13)32-11-21-28-29-23(30(21)2)33-12-22(31)27-19-10-17(25)16(24)9-18(19)26/h3-10H,11-12H2,1-2H3,(H,27,31).

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

2-[[4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 521.86 g/mol, XLogP of 6.55, 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-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 126362766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).