(E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine

C21H22F3N5O3S2 — CID 167201939

About (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine

(E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine (PubChem CID 167201939) has the molecular formula C21H22F3N5O3S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine.

Molecular Properties

• Compound Name: (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine
• PubChem CID: 167201939
• Molecular Formula: C21H22F3N5O3S2
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.11
• IUPAC Name: (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine
• SMILES: CCS(=O)(=O)c1cc(/C(=N/OCCSC)C2CC2)cnc1-c1nc2cc(C(F)(F)F)ccn2n1
• InChI: InChI=1S/C21H22F3N5O3S2/c1-3-34(30,31)16-10-14(18(13-4-5-13)28-32-8-9-33-2)12-25-19(16)20-26-17-11-15(21(22,23)24)6-7-29(17)27-20/h6-7,10-13H,3-5,8-9H2,1-2H3/b28-18+
• InChIKey: QLOPHVZYJNNAEZ-MTDXEUNCSA-N
• XLogP: 4.10
• TPSA: 98.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine?

The IUPAC name of (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine (CID 167201939) is (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine.

What is the SMILES notation for (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine?

The canonical SMILES for (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine is CCS(=O)(=O)c1cc(/C(=N/OCCSC)C2CC2)cnc1-c1nc2cc(C(F)(F)F)ccn2n1.

What is the InChIKey of (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine?

The InChIKey is QLOPHVZYJNNAEZ-MTDXEUNCSA-N. The full InChI is InChI=1S/C21H22F3N5O3S2/c1-3-34(30,31)16-10-14(18(13-4-5-13)28-32-8-9-33-2)12-25-19(16)20-26-17-11-15(21(22,23)24)6-7-29(17)27-20/h6-7,10-13H,3-5,8-9H2,1-2H3/b28-18+.

What are the key properties of (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine?

(E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine has a molecular weight of 513.57 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyclopropyl-1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinyl]-N-(2-methylsulfanylethoxy)methanimine is sourced from PubChem (CID 167201939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).