Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane

C₁₄H₁₂F₃N₃O₂S — CID 153332470

About Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane

Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane (PubChem CID 153332470) has the molecular formula C₁₄H₁₂F₃N₃O₂S and a molecular weight of 343.33 g/mol. Its IUPAC name is methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane.

Molecular Properties

• Compound Name: Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
• PubChem CID: 153332470
• Molecular Formula: C₁₄H₁₂F₃N₃O₂S
• Molecular Weight: 343.33 g/mol
• Exact Mass: 343.06
• IUPAC Name: methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
• SMILES: C#CCS(C)(=O)=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C14H12F3N3O2S/c1-3-8-23(2,21)20-11-6-4-10(5-7-11)9-12-18-13(22-19-12)14(15,16)17/h1,4-7H,8-9H2,2H3
• InChIKey: GVCYRAZBEYRREJ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 68.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.33
LogP ≤ 5	3.04
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 Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?

The IUPAC name of Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane (CID 153332470) is methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane.

What is the SMILES notation for Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?

The canonical SMILES for Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane is C#CCS(C)(=O)=Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?

The InChIKey is GVCYRAZBEYRREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-3-8-23(2,21)20-11-6-4-10(5-7-11)9-12-18-13(22-19-12)14(15,16)17/h1,4-7H,8-9H2,2H3.

What are the key properties of Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane?

Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane has a molecular weight of 343.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 153332470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153332470 — identifiers, structure, computed properties (public domain)

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