1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol

C10H13F3N4O3S — CID 64578627

IUPAC1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol
SMILESO=S1(=O)CC(O)C(N2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C10H13F3N4O3S/c11-10(12,13)9-15-14-8-3-16(1-2-17(8)9)6-4-21(19,20)5-7(6)18/h6-7,18H,1-5H2
InChIKeyWLEAOPXUGQQAHM-UHFFFAOYSA-N
MW326.30 g/mol
LogP-0.73
Rot. Bonds1

About 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol

1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol (PubChem CID 64578627) has the molecular formula C10H13F3N4O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol
PubChem CID64578627
Molecular FormulaC10H13F3N4O3S
Molecular Weight326.30 g/mol
Exact Mass326.07
IUPAC Name1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol
SMILESO=S1(=O)CC(O)C(N2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C10H13F3N4O3S/c11-10(12,13)9-15-14-8-3-16(1-2-17(8)9)6-4-21(19,20)5-7(6)18/h6-7,18H,1-5H2
InChIKeyWLEAOPXUGQQAHM-UHFFFAOYSA-N
XLogP-0.73
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol (CID 64578627) is 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol is O=S1(=O)CC(O)C(N2CCn3c(nnc3C(F)(F)F)C2)C1.
What is the InChIKey of 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol?
The InChIKey is WLEAOPXUGQQAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3S/c11-10(12,13)9-15-14-8-3-16(1-2-17(8)9)6-4-21(19,20)5-7(6)18/h6-7,18H,1-5H2.
What are the key properties of 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol?
1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol has a molecular weight of 326.30 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-ol is sourced from PubChem (CID 64578627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).