N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide

C26H24Cl2N4OS — CID 4241202

About N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide

N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide (PubChem CID 4241202) has the molecular formula C26H24Cl2N4OS and a molecular weight of 511.48 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide
• PubChem CID: 4241202
• Molecular Formula: C26H24Cl2N4OS
• Molecular Weight: 511.48 g/mol
• Exact Mass: 510.10
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide
• SMILES: Cc1ccc(Cl)cc1-n1c(SCc2ccccc2)nnc1C(C)NC(=O)C(Cl)c1ccccc1
• InChI: InChI=1S/C26H24Cl2N4OS/c1-17-13-14-21(27)15-22(17)32-24(30-31-26(32)34-16-19-9-5-3-6-10-19)18(2)29-25(33)23(28)20-11-7-4-8-12-20/h3-15,18,23H,16H2,1-2H3,(H,29,33)
• InChIKey: POIHOZNYVOCOMG-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide (CID 4241202) is N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide.

What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide?

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide is Cc1ccc(Cl)cc1-n1c(SCc2ccccc2)nnc1C(C)NC(=O)C(Cl)c1ccccc1.

What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide?

The InChIKey is POIHOZNYVOCOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4OS/c1-17-13-14-21(27)15-22(17)32-24(30-31-26(32)34-16-19-9-5-3-6-10-19)18(2)29-25(33)23(28)20-11-7-4-8-12-20/h3-15,18,23H,16H2,1-2H3,(H,29,33).

What are the key properties of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide?

N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide has a molecular weight of 511.48 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide is sourced from PubChem (CID 4241202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).