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

C13H19F3N6O3S2 — CID 24648023

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESNn1c(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)nnc1C(F)(F)F
InChIInChI=1S/C13H19F3N6O3S2/c14-13(15,16)11-18-19-12(22(11)17)26-7-10(23)21-4-2-20(3-5-21)9-1-6-27(24,25)8-9/h9H,1-8,17H2
InChIKeyXJDHEEWCAUUUEA-UHFFFAOYSA-N
MW428.46 g/mol
LogP-0.57
Rot. Bonds4

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (PubChem CID 24648023) has the molecular formula C13H19F3N6O3S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
PubChem CID24648023
Molecular FormulaC13H19F3N6O3S2
Molecular Weight428.46 g/mol
Exact Mass428.09
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESNn1c(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)nnc1C(F)(F)F
InChIInChI=1S/C13H19F3N6O3S2/c14-13(15,16)11-18-19-12(22(11)17)26-7-10(23)21-4-2-20(3-5-21)9-1-6-27(24,25)8-9/h9H,1-8,17H2
InChIKeyXJDHEEWCAUUUEA-UHFFFAOYSA-N
XLogP-0.57
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (CID 24648023) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is Nn1c(SCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is XJDHEEWCAUUUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N6O3S2/c14-13(15,16)11-18-19-12(22(11)17)26-7-10(23)21-4-2-20(3-5-21)9-1-6-27(24,25)8-9/h9H,1-8,17H2.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 428.46 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24648023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).