2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C24H20ClF3N6OS2 — CID 118714058

About 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 118714058) has the molecular formula C24H20ClF3N6OS2 and a molecular weight of 565.05 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 118714058
• Molecular Formula: C24H20ClF3N6OS2
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.08
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C24H20ClF3N6OS2/c1-14-11-15(2)30-22(29-14)36-12-20-32-33-23(34(20)19-9-5-17(25)6-10-19)37-13-21(35)31-18-7-3-16(4-8-18)24(26,27)28/h3-11H,12-13H2,1-2H3,(H,31,35)
• InChIKey: YBROIASWOZDCGL-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 118714058) is 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2-c2ccc(Cl)cc2)n1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is YBROIASWOZDCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6OS2/c1-14-11-15(2)30-22(29-14)36-12-20-32-33-23(34(20)19-9-5-17(25)6-10-19)37-13-21(35)31-18-7-3-16(4-8-18)24(26,27)28/h3-11H,12-13H2,1-2H3,(H,31,35).

What are the key properties of 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?

2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 565.05 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118714058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).