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

C14H19F3N6O3S — CID 122269019

IUPAC2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1nc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cn1C
InChIInChI=1S/C14H19F3N6O3S/c1-9-18-11(8-20(9)2)27(25,26)22-6-4-10(5-7-22)23-13(24)21(3)12(19-23)14(15,16)17/h8,10H,4-7H2,1-3H3
InChIKeyRZYJFULQNPWBSF-UHFFFAOYSA-N
MW408.41 g/mol
LogP0.67
Rot. Bonds3

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

2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122269019) has the molecular formula C14H19F3N6O3S and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122269019
Molecular FormulaC14H19F3N6O3S
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1nc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cn1C
InChIInChI=1S/C14H19F3N6O3S/c1-9-18-11(8-20(9)2)27(25,26)22-6-4-10(5-7-22)23-13(24)21(3)12(19-23)14(15,16)17/h8,10H,4-7H2,1-3H3
InChIKeyRZYJFULQNPWBSF-UHFFFAOYSA-N
XLogP0.67
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122269019) is 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1nc(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cn1C.
What is the InChIKey of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is RZYJFULQNPWBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O3S/c1-9-18-11(8-20(9)2)27(25,26)22-6-4-10(5-7-22)23-13(24)21(3)12(19-23)14(15,16)17/h8,10H,4-7H2,1-3H3.
What are the key properties of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 408.41 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122269019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).