1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C11H15F3N6O2S — CID 3905263

IUPAC1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC1
InChIInChI=1S/C11H15F3N6O2S/c1-7(21)18-2-4-19(5-3-18)8(22)6-23-10-17-16-9(20(10)15)11(12,13)14/h2-6,15H2,1H3
InChIKeyGQFRUJJIOPIBTF-UHFFFAOYSA-N
MW352.34 g/mol
LogP-0.21
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3905263) has the molecular formula C11H15F3N6O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3905263
Molecular FormulaC11H15F3N6O2S
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC1
InChIInChI=1S/C11H15F3N6O2S/c1-7(21)18-2-4-19(5-3-18)8(22)6-23-10-17-16-9(20(10)15)11(12,13)14/h2-6,15H2,1H3
InChIKeyGQFRUJJIOPIBTF-UHFFFAOYSA-N
XLogP-0.21
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3905263) is 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(=O)N1CCN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GQFRUJJIOPIBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N6O2S/c1-7(21)18-2-4-19(5-3-18)8(22)6-23-10-17-16-9(20(10)15)11(12,13)14/h2-6,15H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 352.34 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3905263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).