[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C30H21ClN4O4 — CID 2478486

About [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 2478486) has the molecular formula C30H21ClN4O4 and a molecular weight of 536.98 g/mol. Its IUPAC name is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
• PubChem CID: 2478486
• Molecular Formula: C30H21ClN4O4
• Molecular Weight: 536.98 g/mol
• Exact Mass: 536.13
• IUPAC Name: [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
• SMILES: O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
• InChI: InChI=1S/C30H21ClN4O4/c31-22-16-17-25(24(18-22)27(37)20-10-4-1-5-11-20)32-26(36)19-39-30(38)28-33-29(21-12-6-2-7-13-21)35(34-28)23-14-8-3-9-15-23/h1-18H,19H2,(H,32,36)
• InChIKey: YNDFTYSYYNASAC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.98
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?

The IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 2478486) is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?

The canonical SMILES for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1.

What is the InChIKey of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?

The InChIKey is YNDFTYSYYNASAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O4/c31-22-16-17-25(24(18-22)27(37)20-10-4-1-5-11-20)32-26(36)19-39-30(38)28-33-29(21-12-6-2-7-13-21)35(34-28)23-14-8-3-9-15-23/h1-18H,19H2,(H,32,36).

What are the key properties of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 536.98 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 2478486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).