2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone

C20H15F3N4O3S — CID 3337260

IUPAC2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
SMILESO=C(c1ccccc1)C(C1C=CN(S(=O)(=O)C(F)(F)F)C=C1)n1nnc2ccccc21
InChIInChI=1S/C20H15F3N4O3S/c21-20(22,23)31(29,30)26-12-10-14(11-13-26)18(19(28)15-6-2-1-3-7-15)27-17-9-5-4-8-16(17)24-25-27/h1-14,18H
InChIKeyJXVNUDOTGZRPAA-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.66
Rot. Bonds5

About 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone

2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone (PubChem CID 3337260) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
PubChem CID3337260
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
SMILESO=C(c1ccccc1)C(C1C=CN(S(=O)(=O)C(F)(F)F)C=C1)n1nnc2ccccc21
InChIInChI=1S/C20H15F3N4O3S/c21-20(22,23)31(29,30)26-12-10-14(11-13-26)18(19(28)15-6-2-1-3-7-15)27-17-9-5-4-8-16(17)24-25-27/h1-14,18H
InChIKeyJXVNUDOTGZRPAA-UHFFFAOYSA-N
XLogP3.66
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone (CID 3337260) is 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone is O=C(c1ccccc1)C(C1C=CN(S(=O)(=O)C(F)(F)F)C=C1)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone?
The InChIKey is JXVNUDOTGZRPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c21-20(22,23)31(29,30)26-12-10-14(11-13-26)18(19(28)15-6-2-1-3-7-15)27-17-9-5-4-8-16(17)24-25-27/h1-14,18H.
What are the key properties of 2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone?
2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone has a molecular weight of 448.43 g/mol, XLogP of 3.66, 5 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-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone is sourced from PubChem (CID 3337260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).