1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide

C19H17Br3N4O3 — CID 127039529

About 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide

1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 127039529) has the molecular formula C19H17Br3N4O3 and a molecular weight of 589.08 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
• PubChem CID: 127039529
• Molecular Formula: C19H17Br3N4O3
• Molecular Weight: 589.08 g/mol
• Exact Mass: 585.89
• IUPAC Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide
• SMILES: COc1ccc(Cn2cc(C(=O)NCCc3cc(Br)c(O)c(Br)c3)nn2)cc1Br
• InChI: InChI=1S/C19H17Br3N4O3/c1-29-17-3-2-12(8-13(17)20)9-26-10-16(24-25-26)19(28)23-5-4-11-6-14(21)18(27)15(22)7-11/h2-3,6-8,10,27H,4-5,9H2,1H3,(H,23,28)
• InChIKey: BWHLHYOIHKYNIQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.08
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?

The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide (CID 127039529) is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?

The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide is COc1ccc(Cn2cc(C(=O)NCCc3cc(Br)c(O)c(Br)c3)nn2)cc1Br.

What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?

The InChIKey is BWHLHYOIHKYNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br3N4O3/c1-29-17-3-2-12(8-13(17)20)9-26-10-16(24-25-26)19(28)23-5-4-11-6-14(21)18(27)15(22)7-11/h2-3,6-8,10,27H,4-5,9H2,1H3,(H,23,28).

What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide?

1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 589.08 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 127039529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).