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

C21H11Cl2F5N4O3 — CID 19461476

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

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461476) has the molecular formula C21H11Cl2F5N4O3 and a molecular weight of 533.24 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19461476
• Molecular Formula: C21H11Cl2F5N4O3
• Molecular Weight: 533.24 g/mol
• Exact Mass: 532.01
• IUPAC Name: N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1
• InChI: InChI=1S/C21H11Cl2F5N4O3/c22-10-2-1-9(12(23)5-10)6-32-8-29-21(31-32)30-20(33)13-4-3-11(35-13)7-34-19-17(27)15(25)14(24)16(26)18(19)28/h1-5,8H,6-7H2,(H,30,31,33)
• InChIKey: MDAOFSPKTMWZEY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.24
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 19461476) is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1.

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

The InChIKey is MDAOFSPKTMWZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F5N4O3/c22-10-2-1-9(12(23)5-10)6-32-8-29-21(31-32)30-20(33)13-4-3-11(35-13)7-34-19-17(27)15(25)14(24)16(26)18(19)28/h1-5,8H,6-7H2,(H,30,31,33).

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

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 533.24 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).