ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate

C21H21BrN4O5 — CID 169401047

About ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401047) has the molecular formula C21H21BrN4O5 and a molecular weight of 489.33 g/mol. Its IUPAC name is ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
• PubChem CID: 169401047
• Molecular Formula: C21H21BrN4O5
• Molecular Weight: 489.33 g/mol
• Exact Mass: 488.07
• IUPAC Name: ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
• SMILES: CCOC(=O)c1n[nH]nc1-c1cc(OC)c(OCC(=O)Nc2ccccc2C)cc1Br
• InChI: InChI=1S/C21H21BrN4O5/c1-4-30-21(28)20-19(24-26-25-20)13-9-16(29-3)17(10-14(13)22)31-11-18(27)23-15-8-6-5-7-12(15)2/h5-10H,4,11H2,1-3H3,(H,23,27)(H,24,25,26)
• InChIKey: YMYZJPKHYSCHQH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.33
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?

The IUPAC name of ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (CID 169401047) is ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?

The canonical SMILES for ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OC)c(OCC(=O)Nc2ccccc2C)cc1Br.

What is the InChIKey of ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?

The InChIKey is YMYZJPKHYSCHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5/c1-4-30-21(28)20-19(24-26-25-20)13-9-16(29-3)17(10-14(13)22)31-11-18(27)23-15-8-6-5-7-12(15)2/h5-10H,4,11H2,1-3H3,(H,23,27)(H,24,25,26).

What are the key properties of ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?

ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 489.33 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).