5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide

C20H16BrN5O3 — CID 55841052

About 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide

5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide (PubChem CID 55841052) has the molecular formula C20H16BrN5O3 and a molecular weight of 454.28 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide
• PubChem CID: 55841052
• Molecular Formula: C20H16BrN5O3
• Molecular Weight: 454.28 g/mol
• Exact Mass: 453.04
• IUPAC Name: 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide
• SMILES: O=C(NCc1cccnc1-n1cncn1)c1ccc(COc2ccc(Br)cc2)o1
• InChI: InChI=1S/C20H16BrN5O3/c21-15-3-5-16(6-4-15)28-11-17-7-8-18(29-17)20(27)24-10-14-2-1-9-23-19(14)26-13-22-12-25-26/h1-9,12-13H,10-11H2,(H,24,27)
• InChIKey: WBPCJUSTBUOAQV-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.28
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide (CID 55841052) is 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide is O=C(NCc1cccnc1-n1cncn1)c1ccc(COc2ccc(Br)cc2)o1.

What is the InChIKey of 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide?

The InChIKey is WBPCJUSTBUOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3/c21-15-3-5-16(6-4-15)28-11-17-7-8-18(29-17)20(27)24-10-14-2-1-9-23-19(14)26-13-22-12-25-26/h1-9,12-13H,10-11H2,(H,24,27).

What are the key properties of 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide?

5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide has a molecular weight of 454.28 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenoxy)methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 55841052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).