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

C21H15Cl3N4O3 — CID 19415811

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

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19415811) has the molecular formula C21H15Cl3N4O3 and a molecular weight of 477.74 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19415811
• Molecular Formula: C21H15Cl3N4O3
• Molecular Weight: 477.74 g/mol
• Exact Mass: 476.02
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(COc2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C21H15Cl3N4O3/c22-14-4-1-3-13(9-14)10-28-12-25-21(27-28)26-20(29)18-8-7-15(31-18)11-30-17-6-2-5-16(23)19(17)24/h1-9,12H,10-11H2,(H,26,27,29)
• InChIKey: KWWWINCUYIAVIM-UHFFFAOYSA-N
• XLogP: 5.71
• 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	477.74
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide (CID 19415811) is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(COc2cccc(Cl)c2Cl)o1.

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

The InChIKey is KWWWINCUYIAVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N4O3/c22-14-4-1-3-13(9-14)10-28-12-25-21(27-28)26-20(29)18-8-7-15(31-18)11-30-17-6-2-5-16(23)19(17)24/h1-9,12H,10-11H2,(H,26,27,29).

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

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 477.74 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19415811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).