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

C26H23F3N4OS2 — CID 3695553

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

2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3695553) has the molecular formula C26H23F3N4OS2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 3695553
• Molecular Formula: C26H23F3N4OS2
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.13
• IUPAC Name: 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ccc(SCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2cccc(C)c2)cc1
• InChI: InChI=1S/C26H23F3N4OS2/c1-17-10-12-20(13-11-17)35-15-23-31-32-25(33(23)19-7-5-6-18(2)14-19)36-16-24(34)30-22-9-4-3-8-21(22)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,34)
• InChIKey: IEOCLOPMJRHAOB-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3695553) is 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(SCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2cccc(C)c2)cc1.

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

The InChIKey is IEOCLOPMJRHAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4OS2/c1-17-10-12-20(13-11-17)35-15-23-31-32-25(33(23)19-7-5-6-18(2)14-19)36-16-24(34)30-22-9-4-3-8-21(22)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,34).

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

2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 528.63 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3695553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).