2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C16H19F3N4O4S — CID 122268971

IUPAC2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCOc1ccccc1S(=O)(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C16H19F3N4O4S/c1-21-14(16(17,18)19)20-23(15(21)24)11-7-9-22(10-8-11)28(25,26)13-6-4-3-5-12(13)27-2/h3-6,11H,7-10H2,1-2H3
InChIKeyDJUHQMVKFMGXKE-UHFFFAOYSA-N
MW420.41 g/mol
LogP1.63
Rot. Bonds4

About 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268971) has the molecular formula C16H19F3N4O4S and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268971
Molecular FormulaC16H19F3N4O4S
Molecular Weight420.41 g/mol
Exact Mass420.11
IUPAC Name2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCOc1ccccc1S(=O)(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C16H19F3N4O4S/c1-21-14(16(17,18)19)20-23(15(21)24)11-7-9-22(10-8-11)28(25,26)13-6-4-3-5-12(13)27-2/h3-6,11H,7-10H2,1-2H3
InChIKeyDJUHQMVKFMGXKE-UHFFFAOYSA-N
XLogP1.63
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268992
methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 122269015
4-methyl-2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268964
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268956
4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122269009
4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122269025
2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122244890
1-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 91813618
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268674
4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 122268596
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650
cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 122268759

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268971) is 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is COc1ccccc1S(=O)(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is DJUHQMVKFMGXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O4S/c1-21-14(16(17,18)19)20-23(15(21)24)11-7-9-22(10-8-11)28(25,26)13-6-4-3-5-12(13)27-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 420.41 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).