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

C18H26N4O3S — CID 50983503

IUPAC4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(S(=O)(=O)c3cccc(C)c3)CC2)nn(C)c1=O
InChIInChI=1S/C18H26N4O3S/c1-4-22-17(19-20(3)18(22)23)13-15-8-10-21(11-9-15)26(24,25)16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3
InChIKeySUPRFYNBVBNQRD-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.55
Rot. Bonds5

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

4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 50983503) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one
PubChem CID50983503
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(S(=O)(=O)c3cccc(C)c3)CC2)nn(C)c1=O
InChIInChI=1S/C18H26N4O3S/c1-4-22-17(19-20(3)18(22)23)13-15-8-10-21(11-9-15)26(24,25)16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3
InChIKeySUPRFYNBVBNQRD-UHFFFAOYSA-N
XLogP1.55
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
3-[(1-methylimidazol-2-yl)methyl]-1-(3-methylphenyl)sulfonylpiperidine
CID 154796219
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
CID 138988736
1-[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976185
3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176195
3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156763
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one (CID 50983503) is 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one is CCn1c(CC2CCN(S(=O)(=O)c3cccc(C)c3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is SUPRFYNBVBNQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-4-22-17(19-20(3)18(22)23)13-15-8-10-21(11-9-15)26(24,25)16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 378.50 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 50983503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).