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

C21H14Cl4N4O3 — CID 19415586

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

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19415586) has the molecular formula C21H14Cl4N4O3 and a molecular weight of 512.18 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19415586
• Molecular Formula: C21H14Cl4N4O3
• Molecular Weight: 512.18 g/mol
• Exact Mass: 509.98
• IUPAC Name: N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1
• InChI: InChI=1S/C21H14Cl4N4O3/c22-13-3-1-12(2-4-13)9-29-11-26-21(28-29)27-20(30)18-6-5-15(32-18)10-31-19-16(24)7-14(23)8-17(19)25/h1-8,11H,9-10H2,(H,27,28,30)
• InChIKey: XQTCFBJAJXORDJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.18
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (CID 19415586) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1.

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

The InChIKey is XQTCFBJAJXORDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl4N4O3/c22-13-3-1-12(2-4-13)9-29-11-26-21(28-29)27-20(30)18-6-5-15(32-18)10-31-19-16(24)7-14(23)8-17(19)25/h1-8,11H,9-10H2,(H,27,28,30).

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

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 512.18 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19415586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).