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

C17H21F3N4O3S — CID 30864419

IUPAC4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C17H21F3N4O3S/c1-22-15(13-6-8-23(9-7-13)28(2,26)27)21-24(16(22)25)11-12-4-3-5-14(10-12)17(18,19)20/h3-5,10,13H,6-9,11H2,1-2H3
InChIKeyZCOCNHNEDIILCC-UHFFFAOYSA-N
MW418.44 g/mol
LogP1.79
Rot. Bonds4

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

4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 30864419) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID30864419
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C17H21F3N4O3S/c1-22-15(13-6-8-23(9-7-13)28(2,26)27)21-24(16(22)25)11-12-4-3-5-14(10-12)17(18,19)20/h3-5,10,13H,6-9,11H2,1-2H3
InChIKeyZCOCNHNEDIILCC-UHFFFAOYSA-N
XLogP1.79
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 30864419) is 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is ZCOCNHNEDIILCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-22-15(13-6-8-23(9-7-13)28(2,26)27)21-24(16(22)25)11-12-4-3-5-14(10-12)17(18,19)20/h3-5,10,13H,6-9,11H2,1-2H3.
What are the key properties of 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 418.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 30864419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).