1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one

C17H17F3N4O3S — CID 3634227

IUPAC1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one
SMILESCCCC(=O)C(C1C=CN(S(=O)(=O)C(F)(F)F)C=C1)n1nnc2ccccc21
InChIInChI=1S/C17H17F3N4O3S/c1-2-5-15(25)16(24-14-7-4-3-6-13(14)21-22-24)12-8-10-23(11-9-12)28(26,27)17(18,19)20/h3-4,6-12,16H,2,5H2,1H3
InChIKeyNGHDRBQUUAPUBB-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.15
Rot. Bonds6

About 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one

1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one (PubChem CID 3634227) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one
PubChem CID3634227
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one
SMILESCCCC(=O)C(C1C=CN(S(=O)(=O)C(F)(F)F)C=C1)n1nnc2ccccc21
InChIInChI=1S/C17H17F3N4O3S/c1-2-5-15(25)16(24-14-7-4-3-6-13(14)21-22-24)12-8-10-23(11-9-12)28(26,27)17(18,19)20/h3-4,6-12,16H,2,5H2,1H3
InChIKeyNGHDRBQUUAPUBB-UHFFFAOYSA-N
XLogP3.15
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
CID 134870924
1-(Benzotriazol-1-yl)-4,6,6-trimethylheptan-2-one
CID 3506463
4-(Benzotriazol-1-yl)-5-methylhexan-2-one
CID 86056304
1-(Benzotriazol-1-yl)-4,4-dimethylpentan-2-one
CID 101126285
N-[1-(benzotriazol-1-yl)-2-cyclohexyl-2-oxoethyl]-N-methylmethanesulfonamide
CID 162412740
N-[1-(benzotriazol-1-yl)-2-cyclopropyl-2-oxoethyl]-N-methylmethanesulfonamide
CID 162412741
2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
CID 3337260
[1-(Benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
CID 3698809
[1-(Benzotriazol-1-ylmethylene)-3,3-dimethyl-butyl] trifluoromethanesulfonate
CID 3732726

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one (CID 3634227) is 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one is CCCC(=O)C(C1C=CN(S(=O)(=O)C(F)(F)F)C=C1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one?
The InChIKey is NGHDRBQUUAPUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-2-5-15(25)16(24-14-7-4-3-6-13(14)21-22-24)12-8-10-23(11-9-12)28(26,27)17(18,19)20/h3-4,6-12,16H,2,5H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one?
1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one has a molecular weight of 414.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one is sourced from PubChem (CID 3634227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).