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

C15H15Cl2F3N4O3S — CID 122268992

IUPAC2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1=O
InChIInChI=1S/C15H15Cl2F3N4O3S/c1-22-13(15(18,19)20)21-24(14(22)25)10-4-6-23(7-5-10)28(26,27)12-8-9(16)2-3-11(12)17/h2-3,8,10H,4-7H2,1H3
InChIKeyKZXFPAGQUZMDJD-UHFFFAOYSA-N
MW459.28 g/mol
LogP2.93
Rot. Bonds3

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

2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268992) has the molecular formula C15H15Cl2F3N4O3S and a molecular weight of 459.28 g/mol. Its IUPAC name is 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268992
Molecular FormulaC15H15Cl2F3N4O3S
Molecular Weight459.28 g/mol
Exact Mass458.02
IUPAC Name2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1=O
InChIInChI=1S/C15H15Cl2F3N4O3S/c1-22-13(15(18,19)20)21-24(14(22)25)10-4-6-23(7-5-10)28(26,27)12-8-9(16)2-3-11(12)17/h2-3,8,10H,4-7H2,1H3
InChIKeyKZXFPAGQUZMDJD-UHFFFAOYSA-N
XLogP2.93
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268969
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
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-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
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
1-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834631
1-(2,5-dichlorophenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684894
4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268851

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268992) is 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1=O.
What is the InChIKey of 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is KZXFPAGQUZMDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F3N4O3S/c1-22-13(15(18,19)20)21-24(14(22)25)10-4-6-23(7-5-10)28(26,27)12-8-9(16)2-3-11(12)17/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 459.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).