2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide

C14H16F6N8O2S2 — CID 4833543

About 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide (PubChem CID 4833543) has the molecular formula C14H16F6N8O2S2 and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide
• PubChem CID: 4833543
• Molecular Formula: C14H16F6N8O2S2
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.07
• IUPAC Name: 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide
• SMILES: Cn1c(SCC(=O)NCCNC(=O)CSc2nnc(C(F)(F)F)n2C)nnc1C(F)(F)F
• InChI: InChI=1S/C14H16F6N8O2S2/c1-27-9(13(15,16)17)23-25-11(27)31-5-7(29)21-3-4-22-8(30)6-32-12-26-24-10(28(12)2)14(18,19)20/h3-6H2,1-2H3,(H,21,29)(H,22,30)
• InChIKey: UIDVYDPIUZXFED-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide?

The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide (CID 4833543) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide?

The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide is Cn1c(SCC(=O)NCCNC(=O)CSc2nnc(C(F)(F)F)n2C)nnc1C(F)(F)F.

What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide?

The InChIKey is UIDVYDPIUZXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6N8O2S2/c1-27-9(13(15,16)17)23-25-11(27)31-5-7(29)21-3-4-22-8(30)6-32-12-26-24-10(28(12)2)14(18,19)20/h3-6H2,1-2H3,(H,21,29)(H,22,30).

What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide?

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide has a molecular weight of 506.46 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide is sourced from PubChem (CID 4833543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).