5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide

C21H19BrN4O2 — CID 55980201

About 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 55980201) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 55980201
• Molecular Formula: C21H19BrN4O2
• Molecular Weight: 439.31 g/mol
• Exact Mass: 438.07
• IUPAC Name: 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccccc2-c2n[nH]c(C(C)C)n2)oc2ccc(Br)cc12
• InChI: InChI=1S/C21H19BrN4O2/c1-11(2)19-24-20(26-25-19)14-6-4-5-7-16(14)23-21(27)18-12(3)15-10-13(22)8-9-17(15)28-18/h4-11H,1-3H3,(H,23,27)(H,24,25,26)
• InChIKey: XPRHLRMFFKUXCB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.31
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide (CID 55980201) is 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2-c2n[nH]c(C(C)C)n2)oc2ccc(Br)cc12.

What is the InChIKey of 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide?

The InChIKey is XPRHLRMFFKUXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-11(2)19-24-20(26-25-19)14-6-4-5-7-16(14)23-21(27)18-12(3)15-10-13(22)8-9-17(15)28-18/h4-11H,1-3H3,(H,23,27)(H,24,25,26).

What are the key properties of 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide?

5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55980201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).