(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione

C19H19F3N6O4S — CID 168984026

About (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione

(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione (PubChem CID 168984026) has the molecular formula C19H19F3N6O4S and a molecular weight of 484.46 g/mol. Its IUPAC name is (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
• PubChem CID: 168984026
• Molecular Formula: C19H19F3N6O4S
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.11
• IUPAC Name: (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
• SMILES: CN1C(=O)N(CCS(C)(=O)=O)C(=O)/C1=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C19H19F3N6O4S/c1-26-14(17(29)28(18(26)30)5-6-33(2,31)32)9-27-10-23-16(25-27)12-7-13(11-3-4-11)24-15(8-12)19(20,21)22/h7-11H,3-6H2,1-2H3/b14-9-
• InChIKey: GERZBOOATHGLTO-ZROIWOOFSA-N
• XLogP: 1.97
• TPSA: 118.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione (CID 168984026) is (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione is CN1C(=O)N(CCS(C)(=O)=O)C(=O)/C1=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1.

What is the InChIKey of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione?

The InChIKey is GERZBOOATHGLTO-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H19F3N6O4S/c1-26-14(17(29)28(18(26)30)5-6-33(2,31)32)9-27-10-23-16(25-27)12-7-13(11-3-4-11)24-15(8-12)19(20,21)22/h7-11H,3-6H2,1-2H3/b14-9-.

What are the key properties of (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione?

(5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione has a molecular weight of 484.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-1-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 168984026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).