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

C18H21F3N4O3S — CID 73167707

IUPAC4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)n(C2CC2)c1=O
InChIInChI=1S/C18H21F3N4O3S/c1-23-17(26)25(13-6-7-13)16(22-23)12-8-10-24(11-9-12)29(27,28)15-5-3-2-4-14(15)18(19,20)21/h2-5,12-13H,6-11H2,1H3
InChIKeyJGUKNMLONBCKLZ-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.50
Rot. Bonds4

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

4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 73167707) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID73167707
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)n(C2CC2)c1=O
InChIInChI=1S/C18H21F3N4O3S/c1-23-17(26)25(13-6-7-13)16(22-23)12-8-10-24(11-9-12)29(27,28)15-5-3-2-4-14(15)18(19,20)21/h2-5,12-13H,6-11H2,1H3
InChIKeyJGUKNMLONBCKLZ-UHFFFAOYSA-N
XLogP2.50
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-{[1-(benzylsulfonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50948240
4-ethyl-2-methyl-5-({1-[(3-methylphenyl)sulfonyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50983503
2-Methyl-7-[2-(trifluoromethyl)benzenesulfonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910641
2-(Cyclopropylmethyl)-7-(2,4,6-trimethylbenzenesulfonyl)-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-3-one
CID 124039979
2-(Cyclopropylmethyl)-7-[2-(trifluoromethyl)benzenesulfonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-3-one
CID 124039984
2-(Cyclopropylmethyl)-7-(5-fluoro-2-methylbenzenesulfonyl)-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-3-one
CID 124039986
CID 137299442
CID 137299442
2-(Cyclopropylmethyl)-7-(2,4-dimethylbenzenesulfonyl)-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-3-one
CID 124039981
2-(Cyclopropylmethyl)-7-(2-methylbenzenesulfonyl)-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-3-one
CID 124039985
4-Ethyl-1-methyl-3-[1-(4-methylbenzenesulfonyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 124042956
4-cyclopropyl-3-(1-((3-fluorobenzyl)sulfonyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 73167705
7-(3-fluoro-2-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 75434866

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one (CID 73167707) is 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is JGUKNMLONBCKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-23-17(26)25(13-6-7-13)16(22-23)12-8-10-24(11-9-12)29(27,28)15-5-3-2-4-14(15)18(19,20)21/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 430.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 73167707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).