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

C21H30N4O3S — CID 121117392

IUPAC4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)c(C)c1
InChIInChI=1S/C21H30N4O3S/c1-15-8-9-19(16(2)14-15)29(27,28)24-12-10-17(11-13-24)20-22-23(3)21(26)25(20)18-6-4-5-7-18/h8-9,14,17-18H,4-7,10-13H2,1-3H3
InChIKeyRANCYZTVJDSPHR-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.88
Rot. Bonds4

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

4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 121117392) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID121117392
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)c(C)c1
InChIInChI=1S/C21H30N4O3S/c1-15-8-9-19(16(2)14-15)29(27,28)24-12-10-17(11-13-24)20-22-23(3)21(26)25(20)18-6-4-5-7-18/h8-9,14,17-18H,4-7,10-13H2,1-3H3
InChIKeyRANCYZTVJDSPHR-UHFFFAOYSA-N
XLogP2.88
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121117404
4-cyclopentyl-2-methyl-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
CID 121117389
4-cyclopentyl-5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121117400
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117641
4-cyclopentyl-2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115010
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]isoindole-1,3-dione
CID 113082559
4-cyclopropyl-2-methyl-5-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540711
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
3-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 166212530
cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium
CID 8875679
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 121117392) is 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cc1ccc(S(=O)(=O)N2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)c(C)c1.
What is the InChIKey of 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is RANCYZTVJDSPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15-8-9-19(16(2)14-15)29(27,28)24-12-10-17(11-13-24)20-22-23(3)21(26)25(20)18-6-4-5-7-18/h8-9,14,17-18H,4-7,10-13H2,1-3H3.
What are the key properties of 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 418.56 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).