4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C15H17F3N4O2S — CID 122244900

IUPAC4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)Cc3ccsc3)CC2)c1=O
InChIInChI=1S/C15H17F3N4O2S/c1-20-13(15(16,17)18)19-22(14(20)24)11-2-5-21(6-3-11)12(23)8-10-4-7-25-9-10/h4,7,9,11H,2-3,5-6,8H2,1H3
InChIKeyRQSCKIDURYGCKO-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.07
Rot. Bonds3

About 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122244900) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122244900
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)Cc3ccsc3)CC2)c1=O
InChIInChI=1S/C15H17F3N4O2S/c1-20-13(15(16,17)18)19-22(14(20)24)11-2-5-21(6-3-11)12(23)8-10-4-7-25-9-10/h4,7,9,11H,2-3,5-6,8H2,1H3
InChIKeyRQSCKIDURYGCKO-UHFFFAOYSA-N
XLogP2.07
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122244900) is 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)Cc3ccsc3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is RQSCKIDURYGCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c1-20-13(15(16,17)18)19-22(14(20)24)11-2-5-21(6-3-11)12(23)8-10-4-7-25-9-10/h4,7,9,11H,2-3,5-6,8H2,1H3.
What are the key properties of 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 374.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122244900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).