2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C22H23Cl3N4OS — CID 3584342

About 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 3584342) has the molecular formula C22H23Cl3N4OS and a molecular weight of 497.88 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 3584342
• Molecular Formula: C22H23Cl3N4OS
• Molecular Weight: 497.88 g/mol
• Exact Mass: 496.07
• IUPAC Name: 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C22H23Cl3N4OS/c1-13(2)10-19(26-21(30)17-9-8-16(24)11-18(17)25)20-27-28-22(29(20)3)31-12-14-4-6-15(23)7-5-14/h4-9,11,13,19H,10,12H2,1-3H3,(H,26,30)
• InChIKey: UZRGFQBZWSSIJV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.88
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 3584342) is 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(Cl)cc2)n1C.

What is the InChIKey of 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The InChIKey is UZRGFQBZWSSIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N4OS/c1-13(2)10-19(26-21(30)17-9-8-16(24)11-18(17)25)20-27-28-22(29(20)3)31-12-14-4-6-15(23)7-5-14/h4-9,11,13,19H,10,12H2,1-3H3,(H,26,30).

What are the key properties of 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 497.88 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 3584342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).