[1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate

C16H11ClF3N3O3S — CID 3720204

IUPAC[1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(=Cn1nnc2ccccc21)Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3N3O3S/c17-12-7-5-11(6-8-12)9-13(26-27(24,25)16(18,19)20)10-23-15-4-2-1-3-14(15)21-22-23/h1-8,10H,9H2
InChIKeyNVSHQGMKTHZRHE-UHFFFAOYSA-N
MW417.80 g/mol
LogP3.99
Rot. Bonds5

About [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate

[1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 3720204) has the molecular formula C16H11ClF3N3O3S and a molecular weight of 417.80 g/mol. Its IUPAC name is [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate
PubChem CID3720204
Molecular FormulaC16H11ClF3N3O3S
Molecular Weight417.80 g/mol
Exact Mass417.02
IUPAC Name[1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(=Cn1nnc2ccccc21)Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3N3O3S/c17-12-7-5-11(6-8-12)9-13(26-27(24,25)16(18,19)20)10-23-15-4-2-1-3-14(15)21-22-23/h1-8,10H,9H2
InChIKeyNVSHQGMKTHZRHE-UHFFFAOYSA-N
XLogP3.99
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 53.99
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'}

Analyze [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate
CID 6297128
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
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
2-(benzotriazol-1-yloxy)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 7668572
2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 22270396
2-(benzotriazol-1-yloxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22265230
[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate
CID 122393343
[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
CID 126190169
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
2-(benzotriazol-1-yl)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 3786029
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393

Frequently Asked Questions

What is the IUPAC name of [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate (CID 3720204) is [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate is O=S(=O)(OC(=Cn1nnc2ccccc21)Cc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is NVSHQGMKTHZRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3S/c17-12-7-5-11(6-8-12)9-13(26-27(24,25)16(18,19)20)10-23-15-4-2-1-3-14(15)21-22-23/h1-8,10H,9H2.
What are the key properties of [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate?
[1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 417.80 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 3720204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).