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

C22H17Cl3N4O3 — CID 19459355

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

5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19459355) has the molecular formula C22H17Cl3N4O3 and a molecular weight of 491.76 g/mol. Its IUPAC name is 5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• PubChem CID: 19459355
• Molecular Formula: C22H17Cl3N4O3
• Molecular Weight: 491.76 g/mol
• Exact Mass: 490.04
• IUPAC Name: 5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• SMILES: Cc1cccc(Cl)c1OCc1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)o1
• InChI: InChI=1S/C22H17Cl3N4O3/c1-13-3-2-4-17(24)20(13)31-11-16-7-8-19(32-16)21(30)27-22-26-12-29(28-22)10-14-5-6-15(23)9-18(14)25/h2-9,12H,10-11H2,1H3,(H,27,28,30)
• InChIKey: MJCXCYQSJMLZHC-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 5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19459355) is 5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is Cc1cccc(Cl)c1OCc1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)o1.

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

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

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

5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]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 5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19459355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).