[2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate

C15H10F3N3O3S — CID 4316941

IUPAC[2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(=Cn1nnc2ccccc21)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H10F3N3O3S/c16-15(17,18)25(22,23)24-14(11-6-2-1-3-7-11)10-21-13-9-5-4-8-12(13)19-20-21/h1-10H
InChIKeyGKBCRIKBPJLHSO-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.25
Rot. Bonds4

About [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate

[2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate (PubChem CID 4316941) has the molecular formula C15H10F3N3O3S and a molecular weight of 369.32 g/mol. Its IUPAC name is [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate
PubChem CID4316941
Molecular FormulaC15H10F3N3O3S
Molecular Weight369.32 g/mol
Exact Mass369.04
IUPAC Name[2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(=Cn1nnc2ccccc21)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H10F3N3O3S/c16-15(17,18)25(22,23)24-14(11-6-2-1-3-7-11)10-21-13-9-5-4-8-12(13)19-20-21/h1-10H
InChIKeyGKBCRIKBPJLHSO-UHFFFAOYSA-N
XLogP3.25
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.25
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

3-(Benzotriazol-1-yl)-1-phenylpropan-1-ol
CID 3525185
1-(Ethoxyphenylmethyl)-1H-benzotriazole
CID 3729020
[(E)-1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
CID 5898156
(1E)-1-(1H-1,2,3-Benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl trifluoromethanesulfonate
CID 5907526
[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate
CID 6105556
1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole
CID 11143558
[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
CID 134870924
2-(Benzotriazol-1-yl)-1-(4-fluorophenyl)ethanol
CID 135041093
2-(Benzotriazol-1-yl)-1-phenylethanol
CID 3375746
1-((r,s)-1-Methoxy-2-phenyl-ethyl)-1h-benzotriazole
CID 3845885
1-[(4-Fluorophenyl)-methoxymethyl]benzotriazole
CID 118225094
Benzotriazol-1-yl-(4-fluorophenyl)methanol
CID 134268552

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate (CID 4316941) is [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate is O=S(=O)(OC(=Cn1nnc2ccccc21)c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate?
The InChIKey is GKBCRIKBPJLHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3S/c16-15(17,18)25(22,23)24-14(11-6-2-1-3-7-11)10-21-13-9-5-4-8-12(13)19-20-21/h1-10H.
What are the key properties of [2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate?
[2-(benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate has a molecular weight of 369.32 g/mol, XLogP of 3.25, 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-phenylethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 4316941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).