N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide

C19H16BrF3N4O2S2 — CID 3444969

About N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 3444969) has the molecular formula C19H16BrF3N4O2S2 and a molecular weight of 533.40 g/mol. Its IUPAC name is N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 3444969
• Molecular Formula: C19H16BrF3N4O2S2
• Molecular Weight: 533.40 g/mol
• Exact Mass: 531.99
• IUPAC Name: N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: CC(=O)NCCc1nnc(SCC(=O)c2ccc(Br)s2)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C19H16BrF3N4O2S2/c1-11(28)24-8-7-17-25-26-18(30-10-14(29)15-5-6-16(20)31-15)27(17)13-4-2-3-12(9-13)19(21,22)23/h2-6,9H,7-8,10H2,1H3,(H,24,28)
• InChIKey: UJESJDLDLAQOGK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide (CID 3444969) is N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

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

The canonical SMILES for N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1nnc(SCC(=O)c2ccc(Br)s2)n1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is UJESJDLDLAQOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4O2S2/c1-11(28)24-8-7-17-25-26-18(30-10-14(29)15-5-6-16(20)31-15)27(17)13-4-2-3-12(9-13)19(21,22)23/h2-6,9H,7-8,10H2,1H3,(H,24,28).

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

N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 533.40 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 3444969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).