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

C21H30N4O4S — CID 121117404

IUPAC4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C21H30N4O4S/c1-15-8-9-18(29-3)19(14-15)30(27,28)24-12-10-16(11-13-24)20-22-23(2)21(26)25(20)17-6-4-5-7-17/h8-9,14,16-17H,4-7,10-13H2,1-3H3
InChIKeyAICCRKXXAJERNN-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.58
Rot. Bonds5

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

4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 121117404) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID121117404
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C21H30N4O4S/c1-15-8-9-18(29-3)19(14-15)30(27,28)24-12-10-16(11-13-24)20-22-23(2)21(26)25(20)17-6-4-5-7-17/h8-9,14,16-17H,4-7,10-13H2,1-3H3
InChIKeyAICCRKXXAJERNN-UHFFFAOYSA-N
XLogP2.58
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121117392
4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]pyridine
CID 99844527
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-cyclopentyl-2-methyl-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-one
CID 121117389
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46096596
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019
1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
CID 131703855
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 121053052
5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117373
(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 164632955

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 121117404) is 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is COc1ccc(C)cc1S(=O)(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1.
What is the InChIKey of 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is AICCRKXXAJERNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15-8-9-18(29-3)19(14-15)30(27,28)24-12-10-16(11-13-24)20-22-23(2)21(26)25(20)17-6-4-5-7-17/h8-9,14,16-17H,4-7,10-13H2,1-3H3.
What are the key properties of 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 434.56 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).