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

C10H14F3N5O2S — CID 64576325

IUPAC1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-amine
SMILESNC1CS(=O)(=O)CC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5O2S/c11-10(12,13)9-16-15-8-3-17(1-2-18(8)9)7-5-21(19,20)4-6(7)14/h6-7H,1-5,14H2
InChIKeyKRGCLGJRYDJNNW-UHFFFAOYSA-N
MW325.32 g/mol
LogP-0.76
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-amine

1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-amine (PubChem CID 64576325) has the molecular formula C10H14F3N5O2S and a molecular weight of 325.32 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-amine.

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-amine
PubChem CID64576325
Molecular FormulaC10H14F3N5O2S
Molecular Weight325.32 g/mol
Exact Mass325.08
IUPAC Name1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-amine
SMILESNC1CS(=O)(=O)CC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5O2S/c11-10(12,13)9-16-15-8-3-17(1-2-18(8)9)7-5-21(19,20)4-6(7)14/h6-7H,1-5,14H2
InChIKeyKRGCLGJRYDJNNW-UHFFFAOYSA-N
XLogP-0.76
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.76
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-amine?
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-amine (CID 64576325) is 1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-amine.
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-amine?
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-amine is NC1CS(=O)(=O)CC1N1CCn2c(nnc2C(F)(F)F)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-amine?
The InChIKey is KRGCLGJRYDJNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2S/c11-10(12,13)9-16-15-8-3-17(1-2-18(8)9)7-5-21(19,20)4-6(7)14/h6-7H,1-5,14H2.
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-amine?
1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-amine has a molecular weight of 325.32 g/mol, XLogP of -0.76, 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-amine is sourced from PubChem (CID 64576325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).