[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate

C13H11F3N2O4S — CID 19703133

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
SMILESC=CCc1cc(-c2noc(C)n2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O4S/c1-3-4-9-7-10(12-17-8(2)21-18-12)5-6-11(9)22-23(19,20)13(14,15)16/h3,5-7H,1,4H2,2H3
InChIKeyXHRPKNLOUVRVHD-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.00
Rot. Bonds5

About [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate

[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate (PubChem CID 19703133) has the molecular formula C13H11F3N2O4S and a molecular weight of 348.30 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
PubChem CID19703133
Molecular FormulaC13H11F3N2O4S
Molecular Weight348.30 g/mol
Exact Mass348.04
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
SMILESC=CCc1cc(-c2noc(C)n2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O4S/c1-3-4-9-7-10(12-17-8(2)21-18-12)5-6-11(9)22-23(19,20)13(14,15)16/h3,5-7H,1,4H2,2H3
InChIKeyXHRPKNLOUVRVHD-UHFFFAOYSA-N
XLogP3.00
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate (CID 19703133) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate is C=CCc1cc(-c2noc(C)n2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate?
The InChIKey is XHRPKNLOUVRVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4S/c1-3-4-9-7-10(12-17-8(2)21-18-12)5-6-11(9)22-23(19,20)13(14,15)16/h3,5-7H,1,4H2,2H3.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate has a molecular weight of 348.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 19703133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).