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

C22H18Cl2N4O3 — CID 19455100

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

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19455100) has the molecular formula C22H18Cl2N4O3 and a molecular weight of 457.32 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19455100
• Molecular Formula: C22H18Cl2N4O3
• Molecular Weight: 457.32 g/mol
• Exact Mass: 456.08
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)o1
• InChI: InChI=1S/C22H18Cl2N4O3/c1-14-4-2-3-5-19(14)30-12-16-7-9-20(31-16)21(29)26-22-25-13-28(27-22)11-15-6-8-17(23)18(24)10-15/h2-10,13H,11-12H2,1H3,(H,26,27,29)
• InChIKey: RAYKJMHWLRXHGN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.32
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide (CID 19455100) is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide is Cc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)o1.

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

The InChIKey is RAYKJMHWLRXHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3/c1-14-4-2-3-5-19(14)30-12-16-7-9-20(31-16)21(29)26-22-25-13-28(27-22)11-15-6-8-17(23)18(24)10-15/h2-10,13H,11-12H2,1H3,(H,26,27,29).

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

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 457.32 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19455100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).