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

C13H14ClF3N4O3S2 — CID 122268956

IUPAC2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1=O
InChIInChI=1S/C13H14ClF3N4O3S2/c1-19-11(13(15,16)17)18-21(12(19)22)8-4-6-20(7-5-8)26(23,24)10-3-2-9(14)25-10/h2-3,8H,4-7H2,1H3
InChIKeyODLIDDRAIDBHRG-UHFFFAOYSA-N
MW430.86 g/mol
LogP2.34
Rot. Bonds3

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

2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268956) has the molecular formula C13H14ClF3N4O3S2 and a molecular weight of 430.86 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268956
Molecular FormulaC13H14ClF3N4O3S2
Molecular Weight430.86 g/mol
Exact Mass430.01
IUPAC Name2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1=O
InChIInChI=1S/C13H14ClF3N4O3S2/c1-19-11(13(15,16)17)18-21(12(19)22)8-4-6-20(7-5-8)26(23,24)10-3-2-9(14)25-10/h2-3,8H,4-7H2,1H3
InChIKeyODLIDDRAIDBHRG-UHFFFAOYSA-N
XLogP2.34
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

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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
2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268969
2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268971
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-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122269009
6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122269029
4-methyl-2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268964
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
1-(5-chlorothiophen-2-yl)sulfonyl-4-(fluoromethyl)piperidine
CID 155976722
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 3458659
4-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]-3-ethyl-1,2,4-triazole
CID 71837181
1-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]ethanone
CID 63846418

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268956) is 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1=O.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is ODLIDDRAIDBHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O3S2/c1-19-11(13(15,16)17)18-21(12(19)22)8-4-6-20(7-5-8)26(23,24)10-3-2-9(14)25-10/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 430.86 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).