2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C17H22N4O3S — CID 118772429

IUPAC2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)n[nH]1
InChIInChI=1S/C17H22N4O3S/c1-12-18-17(20-19-12)14-7-9-21(10-8-14)16(22)11-13-3-5-15(6-4-13)25(2,23)24/h3-6,14H,7-11H2,1-2H3,(H,18,19,20)
InChIKeySXOWIIVWFMRLSD-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.47
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 118772429) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID118772429
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)n[nH]1
InChIInChI=1S/C17H22N4O3S/c1-12-18-17(20-19-12)14-7-9-21(10-8-14)16(22)11-13-3-5-15(6-4-13)25(2,23)24/h3-6,14H,7-11H2,1-2H3,(H,18,19,20)
InChIKeySXOWIIVWFMRLSD-UHFFFAOYSA-N
XLogP1.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56722850
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 72896741
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
CID 167762801
2-[methyl(pyridin-2-ylmethyl)amino]-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 118772022
2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136850811
2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136850813
(1-hydroxycyclopentyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 111565424
2-(6-methyl-3-pyridinyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 97006454
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 163340316
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 118772429) is 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cc1nc(C2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)n[nH]1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is SXOWIIVWFMRLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-18-17(20-19-12)14-7-9-21(10-8-14)16(22)11-13-3-5-15(6-4-13)25(2,23)24/h3-6,14H,7-11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 362.46 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 118772429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).