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

C22H26N4O3S — CID 121117641

IUPAC5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3-c3ccccc3)C2)c(C)c1
InChIInChI=1S/C22H26N4O3S/c1-16-11-12-20(17(2)14-16)30(28,29)25-13-7-8-18(15-25)21-23-24(3)22(27)26(21)19-9-5-4-6-10-19/h4-6,9-12,14,18H,7-8,13,15H2,1-3H3
InChIKeyTUCASQIJYOPZGK-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.76
Rot. Bonds4

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

5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 121117641) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID121117641
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3-c3ccccc3)C2)c(C)c1
InChIInChI=1S/C22H26N4O3S/c1-16-11-12-20(17(2)14-16)30(28,29)25-13-7-8-18(15-25)21-23-24(3)22(27)26(21)19-9-5-4-6-10-19/h4-6,9-12,14,18H,7-8,13,15H2,1-3H3
InChIKeyTUCASQIJYOPZGK-UHFFFAOYSA-N
XLogP2.76
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 121117644
4-cyclopentyl-5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121117392
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90540967
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 80675434
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117361
5-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117369
5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117373
5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56751174

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 121117641) is 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cc1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3-c3ccccc3)C2)c(C)c1.
What is the InChIKey of 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is TUCASQIJYOPZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-11-12-20(17(2)14-16)30(28,29)25-13-7-8-18(15-25)21-23-24(3)22(27)26(21)19-9-5-4-6-10-19/h4-6,9-12,14,18H,7-8,13,15H2,1-3H3.
What are the key properties of 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 426.54 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).