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

C30H28ClN5O3S — CID 135416449

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

ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 135416449) has the molecular formula C30H28ClN5O3S and a molecular weight of 574.11 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-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]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
• PubChem CID: 135416449
• Molecular Formula: C30H28ClN5O3S
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.16
• IUPAC Name: ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-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(C)cc2)cc1
• InChI: InChI=1S/C30H28ClN5O3S/c1-4-39-28(38)22-11-15-24(16-12-22)33-27(37)25-19(3)32-29-34-30(40-17-20-7-13-23(31)14-8-20)35-36(29)26(25)21-9-5-18(2)6-10-21/h5-16,26H,4,17H2,1-3H3,(H,33,37)(H,32,34,35)
• InChIKey: VKDDTFGKVLDWDK-UHFFFAOYSA-N
• XLogP: 6.64
• 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	574.11
LogP ≤ 5	6.64
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]-5-methyl-7-(4-methylphenyl)-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]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 135416449) is ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-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]-5-methyl-7-(4-methylphenyl)-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]-5-methyl-7-(4-methylphenyl)-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(C)cc2)cc1.

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

The InChIKey is VKDDTFGKVLDWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3S/c1-4-39-28(38)22-11-15-24(16-12-22)33-27(37)25-19(3)32-29-34-30(40-17-20-7-13-23(31)14-8-20)35-36(29)26(25)21-9-5-18(2)6-10-21/h5-16,26H,4,17H2,1-3H3,(H,33,37)(H,32,34,35).

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

ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 574.11 g/mol, XLogP of 6.64, 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]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 135416449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).