[2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate

C16H12F3N3O3S — CID 3776193

IUPAC[2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate
SMILESCc1ccccc1C(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H12F3N3O3S/c1-11-6-2-3-7-12(11)15(25-26(23,24)16(17,18)19)10-22-14-9-5-4-8-13(14)20-21-22/h2-10H,1H3
InChIKeyHXXMSOLRNGUBHR-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.56
Rot. Bonds4

About [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate

[2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate (PubChem CID 3776193) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate
PubChem CID3776193
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name[2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate
SMILESCc1ccccc1C(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H12F3N3O3S/c1-11-6-2-3-7-12(11)15(25-26(23,24)16(17,18)19)10-22-14-9-5-4-8-13(14)20-21-22/h2-10H,1H3
InChIKeyHXXMSOLRNGUBHR-UHFFFAOYSA-N
XLogP3.56
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
CID 5898156
[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate
CID 6105556
[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
CID 134870924
1-[3-[(2-Fluoro-6-methylphenyl)methoxy]propyl]benzotriazole
CID 67556316
4-[1-(Cyclopropylmethyl)-4-(trifluoromethyl)-1H-benzotriazol-5-yl]benzyl methanesulfonate
CID 86711981
1-[(4-Fluorophenyl)-methoxymethyl]benzotriazole
CID 118225094
1-[(E)-2-ethoxy-2-phenylethenyl]benzotriazole
CID 12177751
2-(Benzotriazol-1-yl)-1-(2-methylphenyl)ethanol
CID 135022018
[1-(Benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
CID 3698809
[1-(Benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate
CID 3720204
[2-(Benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate
CID 4316941
[2-(Benzotriazol-1-yl)-1-(3-methylphenyl)ethenyl] trifluoromethanesulfonate
CID 4356860

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate (CID 3776193) is [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate is Cc1ccccc1C(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate?
The InChIKey is HXXMSOLRNGUBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-11-6-2-3-7-12(11)15(25-26(23,24)16(17,18)19)10-22-14-9-5-4-8-13(14)20-21-22/h2-10H,1H3.
What are the key properties of [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate?
[2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate has a molecular weight of 383.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 3776193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).