ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate

C24H27BrN4O6S — CID 67701300

About ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate

ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (PubChem CID 67701300) has the molecular formula C24H27BrN4O6S and a molecular weight of 579.47 g/mol. Its IUPAC name is ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
• PubChem CID: 67701300
• Molecular Formula: C24H27BrN4O6S
• Molecular Weight: 579.47 g/mol
• Exact Mass: 578.08
• IUPAC Name: ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Br)cc1Cn1nc(C(C)(C)C)nc1S(C)(=O)=O
• InChI: InChI=1S/C24H27BrN4O6S/c1-6-34-21(31)18-17(20(35-28-18)13-7-8-13)19(30)16-10-9-15(25)11-14(16)12-29-23(36(5,32)33)26-22(27-29)24(2,3)4/h9-11,13H,6-8,12H2,1-5H3
• InChIKey: LBRIPOLGBYNVIB-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 134.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.47
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate (CID 67701300) is ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(Br)cc1Cn1nc(C(C)(C)C)nc1S(C)(=O)=O.

What is the InChIKey of ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?

The InChIKey is LBRIPOLGBYNVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O6S/c1-6-34-21(31)18-17(20(35-28-18)13-7-8-13)19(30)16-10-9-15(25)11-14(16)12-29-23(36(5,32)33)26-22(27-29)24(2,3)4/h9-11,13H,6-8,12H2,1-5H3.

What are the key properties of ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate?

ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate has a molecular weight of 579.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 67701300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).