ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C29H25ClFN5O3S — CID 135936467

About ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 135936467) has the molecular formula C29H25ClFN5O3S and a molecular weight of 578.07 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• PubChem CID: 135936467
• Molecular Formula: C29H25ClFN5O3S
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.14
• IUPAC Name: ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn3C2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H25ClFN5O3S/c1-3-39-27(38)20-8-14-23(15-9-20)33-26(37)24-17(2)32-28-34-29(40-16-18-4-10-21(30)11-5-18)35-36(28)25(24)19-6-12-22(31)13-7-19/h4-15,25H,3,16H2,1-2H3,(H,33,37)(H,32,34,35)
• InChIKey: CPAIFRBHTQFOTD-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 135936467) is ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn3C2c2ccc(F)cc2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

The InChIKey is CPAIFRBHTQFOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O3S/c1-3-39-27(38)20-8-14-23(15-9-20)33-26(37)24-17(2)32-28-34-29(40-16-18-4-10-21(30)11-5-18)35-36(28)25(24)19-6-12-22(31)13-7-19/h4-15,25H,3,16H2,1-2H3,(H,33,37)(H,32,34,35).

What are the key properties of ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?

ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 578.07 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 135936467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).