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

C22H26N4O5S — CID 121117373

IUPAC5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C22H26N4O5S/c1-24-22(27)26(17-7-5-4-6-8-17)21(23-24)16-11-13-25(14-12-16)32(28,29)20-10-9-18(30-2)15-19(20)31-3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyOKIQKYAHZOPJTI-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.16
Rot. Bonds6

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

5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 121117373) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID121117373
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C22H26N4O5S/c1-24-22(27)26(17-7-5-4-6-8-17)21(23-24)16-11-13-25(14-12-16)32(28,29)20-10-9-18(30-2)15-19(20)31-3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyOKIQKYAHZOPJTI-UHFFFAOYSA-N
XLogP2.16
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117337
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
[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605335
1-(2,4-dimethoxyphenyl)sulfonyl-N,N-dimethylpiperidine-4-carboxamide
CID 110350848
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
5-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117641
2-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542567
3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 2052084
5-[1-(3-methoxy-2-methylindazole-6-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540539
3-(2,4-dimethoxyphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
CID 110740481

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 121117373) is 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is COc1ccc(S(=O)(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is OKIQKYAHZOPJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-24-22(27)26(17-7-5-4-6-8-17)21(23-24)16-11-13-25(14-12-16)32(28,29)20-10-9-18(30-2)15-19(20)31-3/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 458.54 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).