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

C16H18ClF3N4O3S — CID 122268969

IUPAC2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C16H18ClF3N4O3S/c1-10-3-4-11(17)9-13(10)28(26,27)23-7-5-12(6-8-23)24-15(25)22(2)14(21-24)16(18,19)20/h3-4,9,12H,5-8H2,1-2H3
InChIKeyUKDGZDLTEOJCNG-UHFFFAOYSA-N
MW438.86 g/mol
LogP2.59
Rot. Bonds3

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

2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268969) has the molecular formula C16H18ClF3N4O3S and a molecular weight of 438.86 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268969
Molecular FormulaC16H18ClF3N4O3S
Molecular Weight438.86 g/mol
Exact Mass438.07
IUPAC Name2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C16H18ClF3N4O3S/c1-10-3-4-11(17)9-13(10)28(26,27)23-7-5-12(6-8-23)24-15(25)22(2)14(21-24)16(18,19)20/h3-4,9,12H,5-8H2,1-2H3
InChIKeyUKDGZDLTEOJCNG-UHFFFAOYSA-N
XLogP2.59
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(5-chloro-2-methylphenyl)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-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268956
2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268971
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-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
CID 1469697
methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 122269015
1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597276
(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268969) is 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is UKDGZDLTEOJCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3S/c1-10-3-4-11(17)9-13(10)28(26,27)23-7-5-12(6-8-23)24-15(25)22(2)14(21-24)16(18,19)20/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 438.86 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).