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

C17H22N4O3S — CID 90650979

IUPAC2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)n[nH]1
InChIInChI=1S/C17H22N4O3S/c1-12-18-17(20-19-12)14-4-3-9-21(11-14)16(22)10-13-5-7-15(8-6-13)25(2,23)24/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19,20)
InChIKeySMYNTVNZHUKZSZ-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.47
Rot. Bonds4

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

2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 90650979) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID90650979
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)n[nH]1
InChIInChI=1S/C17H22N4O3S/c1-12-18-17(20-19-12)14-4-3-9-21(11-14)16(22)10-13-5-7-15(8-6-13)25(2,23)24/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19,20)
InChIKeySMYNTVNZHUKZSZ-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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 90650979) is 2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cc1nc(C2CCCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)n[nH]1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is SMYNTVNZHUKZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-18-17(20-19-12)14-4-3-9-21(11-14)16(22)10-13-5-7-15(8-6-13)25(2,23)24/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(4-methylsulfonylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(4-methylsulfonylphenyl)-1-[3-(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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90650979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).