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

C25H23Cl3N4O3 — CID 19448658

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

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19448658) has the molecular formula C25H23Cl3N4O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• PubChem CID: 19448658
• Molecular Formula: C25H23Cl3N4O3
• Molecular Weight: 533.84 g/mol
• Exact Mass: 532.08
• IUPAC Name: 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4Cl)n3)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C25H23Cl3N4O3/c1-14(2)19-10-20(27)15(3)8-23(19)34-12-18-6-7-22(35-18)24(33)30-25-29-13-32(31-25)11-16-4-5-17(26)9-21(16)28/h4-10,13-14H,11-12H2,1-3H3,(H,30,31,33)
• InChIKey: GZMMHVYDZIIEDF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.84
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19448658) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4Cl)n3)o2)c(C(C)C)cc1Cl.

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

The InChIKey is GZMMHVYDZIIEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N4O3/c1-14(2)19-10-20(27)15(3)8-23(19)34-12-18-6-7-22(35-18)24(33)30-25-29-13-32(31-25)11-16-4-5-17(26)9-21(16)28/h4-10,13-14H,11-12H2,1-3H3,(H,30,31,33).

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

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 533.84 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19448658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).