2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone

C20H19F3N4OS — CID 16587100

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone (PubChem CID 16587100) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
• PubChem CID: 16587100
• Molecular Formula: C20H19F3N4OS
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.12
• IUPAC Name: 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2n[nH]c(C3CC3)n2)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H19F3N4OS/c1-11-8-16(17(28)10-29-19-24-18(25-26-19)13-6-7-13)12(2)27(11)15-5-3-4-14(9-15)20(21,22)23/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,24,25,26)
• InChIKey: LVVWSZFSRXHTOT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?

The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone (CID 16587100) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2n[nH]c(C3CC3)n2)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?

The InChIKey is LVVWSZFSRXHTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-11-8-16(17(28)10-29-19-24-18(25-26-19)13-6-7-13)12(2)27(11)15-5-3-4-14(9-15)20(21,22)23/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,24,25,26).

What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone has a molecular weight of 420.46 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 16587100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).