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

C16H20N4O3S — CID 95761382

IUPAC(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H20N4O3S/c1-12-5-6-14(24(2,22)23)8-15(12)16(21)19-7-3-4-13(9-19)20-11-17-10-18-20/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyYNLUITPVFOYMTE-ZDUSSCGKSA-N
MW348.43 g/mol
LogP1.47
Rot. Bonds3

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

(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95761382) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID95761382
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H20N4O3S/c1-12-5-6-14(24(2,22)23)8-15(12)16(21)19-7-3-4-13(9-19)20-11-17-10-18-20/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyYNLUITPVFOYMTE-ZDUSSCGKSA-N
XLogP1.47
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone 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

(2,5-dimethylthiophen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86768302
[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 95736616
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 114679861
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736385
(2-cyclopentyloxyphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95764975
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
(4-methylsulfonylphenyl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158589
[(2S)-1-methylsulfonylpiperidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840617
(2-cyclopropylpyrimidin-4-yl)-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95767169

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 95761382) is (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is YNLUITPVFOYMTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-12-5-6-14(24(2,22)23)8-15(12)16(21)19-7-3-4-13(9-19)20-11-17-10-18-20/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 348.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95761382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).