N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide

C24H20ClFN4O3 — CID 19448882

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19448882) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19448882
• Molecular Formula: C24H20ClFN4O3
• Molecular Weight: 466.90 g/mol
• Exact Mass: 466.12
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
• SMILES: C=CCc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)o1
• InChI: InChI=1S/C24H20ClFN4O3/c1-2-6-16-7-3-4-10-21(16)32-14-17-11-12-22(33-17)23(31)28-24-27-15-30(29-24)13-18-19(25)8-5-9-20(18)26/h2-5,7-12,15H,1,6,13-14H2,(H,28,29,31)
• InChIKey: AQUPSVFENLEOOC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.90
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide (CID 19448882) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide is C=CCc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)o1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is AQUPSVFENLEOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-2-6-16-7-3-4-10-21(16)32-14-17-11-12-22(33-17)23(31)28-24-27-15-30(29-24)13-18-19(25)8-5-9-20(18)26/h2-5,7-12,15H,1,6,13-14H2,(H,28,29,31).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 466.90 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19448882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).