N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide

C22H17Cl3N4O3 — CID 19415583

About N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19415583) has the molecular formula C22H17Cl3N4O3 and a molecular weight of 491.76 g/mol. Its IUPAC name is N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19415583
• Molecular Formula: C22H17Cl3N4O3
• Molecular Weight: 491.76 g/mol
• Exact Mass: 490.04
• IUPAC Name: N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cccc(Cn2cnc(NC(=O)c3ccc(COc4c(Cl)cc(Cl)cc4Cl)o3)n2)c1
• InChI: InChI=1S/C22H17Cl3N4O3/c1-13-3-2-4-14(7-13)10-29-12-26-22(28-29)27-21(30)19-6-5-16(32-19)11-31-20-17(24)8-15(23)9-18(20)25/h2-9,12H,10-11H2,1H3,(H,27,28,30)
• InChIKey: RUNZEELWNSPDFH-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (CID 19415583) is N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3ccc(COc4c(Cl)cc(Cl)cc4Cl)o3)n2)c1.

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

The InChIKey is RUNZEELWNSPDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O3/c1-13-3-2-4-14(7-13)10-29-12-26-22(28-29)27-21(30)19-6-5-16(32-19)11-31-20-17(24)8-15(23)9-18(20)25/h2-9,12H,10-11H2,1H3,(H,27,28,30).

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

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 491.76 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19415583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).