[(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate

C17H14F3N3O3S — CID 6297128

IUPAC[(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C/n1nnc2ccccc21)CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)27(24,25)26-14(11-10-13-6-2-1-3-7-13)12-23-16-9-5-4-8-15(16)21-22-23/h1-9,12H,10-11H2/b14-12+
InChIKeyJQZZSIHEXVOWNA-WYMLVPIESA-N
MW397.38 g/mol
LogP3.73
Rot. Bonds6

About [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate

[(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 6297128) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate
PubChem CID6297128
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name[(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C/n1nnc2ccccc21)CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)27(24,25)26-14(11-10-13-6-2-1-3-7-13)12-23-16-9-5-4-8-15(16)21-22-23/h1-9,12H,10-11H2/b14-12+
InChIKeyJQZZSIHEXVOWNA-WYMLVPIESA-N
XLogP3.73
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.73
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

[1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate
CID 3720204
N'-[1-(benzotriazol-1-yl)prop-1-en-2-yl]-3-phenylpropanehydrazide
CID 5071113
1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole
CID 4593153
N-[(2S)-1-(benzotriazol-1-yl)propan-2-yl]-3-phenylpropanamide
CID 95791798
N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
CID 3742816
lithium 1-(1-ethoxyprop-2-enyl)benzotriazole
CID 10262493
ethyl 3-(benzotriazol-1-yl)-2-(pyrrolidin-1-ylmethyl)prop-2-enoate
CID 3747833
N-(2-phenylethyl)benzotriazole-1-carbothioamide
CID 23624596
2-(benzotriazol-1-yloxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7668531
1-(benzimidazol-1-yl)-3-phenylpropan-1-one
CID 4630006
2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
CID 86626735
[4,4-dibromo-3-(trifluoromethyl)but-3-enyl]benzene
CID 162539063

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate (CID 6297128) is [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate is O=S(=O)(O/C(=C/n1nnc2ccccc21)CCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is JQZZSIHEXVOWNA-WYMLVPIESA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c18-17(19,20)27(24,25)26-14(11-10-13-6-2-1-3-7-13)12-23-16-9-5-4-8-15(16)21-22-23/h1-9,12H,10-11H2/b14-12+.
What are the key properties of [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate?
[(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 397.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 6297128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).