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

C13H17F3N6O3S — CID 122160346

IUPAC4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1cnc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1
InChIInChI=1S/C13H17F3N6O3S/c1-19-7-10(17-8-19)26(24,25)21-5-3-9(4-6-21)22-12(23)20(2)11(18-22)13(14,15)16/h7-9H,3-6H2,1-2H3
InChIKeyTXYYSKXZPJGFIM-UHFFFAOYSA-N
MW394.38 g/mol
LogP0.36
Rot. Bonds3

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

4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122160346) has the molecular formula C13H17F3N6O3S and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122160346
Molecular FormulaC13H17F3N6O3S
Molecular Weight394.38 g/mol
Exact Mass394.10
IUPAC Name4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1cnc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1
InChIInChI=1S/C13H17F3N6O3S/c1-19-7-10(17-8-19)26(24,25)21-5-3-9(4-6-21)22-12(23)20(2)11(18-22)13(14,15)16/h7-9H,3-6H2,1-2H3
InChIKeyTXYYSKXZPJGFIM-UHFFFAOYSA-N
XLogP0.36
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122160346) is 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1cnc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1.
What is the InChIKey of 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is TXYYSKXZPJGFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O3S/c1-19-7-10(17-8-19)26(24,25)21-5-3-9(4-6-21)22-12(23)20(2)11(18-22)13(14,15)16/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 394.38 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122160346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).