trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane

C22H21F3N4OS — CID 142410789

About trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane

trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane (PubChem CID 142410789) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane.

Molecular Properties

• Compound Name: trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane
• PubChem CID: 142410789
• Molecular Formula: C22H21F3N4OS
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.14
• IUPAC Name: trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane
• SMILES: C=C(Cn1cncn1)c1ccc(Oc2ccc(C#CS(C)(C)C)cc2)nc1C(F)(F)F
• InChI: InChI=1S/C22H21F3N4OS/c1-16(13-29-15-26-14-27-29)19-9-10-20(28-21(19)22(23,24)25)30-18-7-5-17(6-8-18)11-12-31(2,3)4/h5-10,14-15H,1,13H2,2-4H3
• InChIKey: AABZWNRPDZDGLR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane?

The IUPAC name of trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane (CID 142410789) is trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane.

What is the SMILES notation for trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane?

The canonical SMILES for trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane is C=C(Cn1cncn1)c1ccc(Oc2ccc(C#CS(C)(C)C)cc2)nc1C(F)(F)F.

What is the InChIKey of trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane?

The InChIKey is AABZWNRPDZDGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-16(13-29-15-26-14-27-29)19-9-10-20(28-21(19)22(23,24)25)30-18-7-5-17(6-8-18)11-12-31(2,3)4/h5-10,14-15H,1,13H2,2-4H3.

What are the key properties of trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane?

trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane has a molecular weight of 446.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane is sourced from PubChem (CID 142410789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).