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

C19H28N4O3S — CID 121117772

IUPAC5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1C
InChIInChI=1S/C19H28N4O3S/c1-13(2)23-18(20-21(5)19(23)24)16-7-6-10-22(12-16)27(25,26)17-9-8-14(3)15(4)11-17/h8-9,11,13,16H,6-7,10,12H2,1-5H3
InChIKeyRWEFUASABVWKTI-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.35
Rot. Bonds4

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

5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 121117772) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID121117772
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1C
InChIInChI=1S/C19H28N4O3S/c1-13(2)23-18(20-21(5)19(23)24)16-7-6-10-22(12-16)27(25,26)17-9-8-14(3)15(4)11-17/h8-9,11,13,16H,6-7,10,12H2,1-5H3
InChIKeyRWEFUASABVWKTI-UHFFFAOYSA-N
XLogP2.35
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117790
5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117794
2-methyl-4-propan-2-yl-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121117767
5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117810
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 100665785
4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylpiperazine
CID 110707659
1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine
CID 91813604
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117670
(3S)-1-(3-methylphenyl)sulfonyl-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97199633
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 121117772) is 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is Cc1ccc(S(=O)(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1C.
What is the InChIKey of 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is RWEFUASABVWKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-13(2)23-18(20-21(5)19(23)24)16-7-6-10-22(12-16)27(25,26)17-9-8-14(3)15(4)11-17/h8-9,11,13,16H,6-7,10,12H2,1-5H3.
What are the key properties of 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 392.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).