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

C9H12F3N5S — CID 64576312

IUPAC2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide
SMILESCC(C(N)=S)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H12F3N5S/c1-5(7(13)18)16-2-3-17-6(4-16)14-15-8(17)9(10,11)12/h5H,2-4H2,1H3,(H2,13,18)
InChIKeySHYZMMKEPSHWKJ-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.79
Rot. Bonds2

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

2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide (PubChem CID 64576312) has the molecular formula C9H12F3N5S and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide
PubChem CID64576312
Molecular FormulaC9H12F3N5S
Molecular Weight279.29 g/mol
Exact Mass279.08
IUPAC Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide
SMILESCC(C(N)=S)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H12F3N5S/c1-5(7(13)18)16-2-3-17-6(4-16)14-15-8(17)9(10,11)12/h5H,2-4H2,1H3,(H2,13,18)
InChIKeySHYZMMKEPSHWKJ-UHFFFAOYSA-N
XLogP0.79
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide?
The IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide (CID 64576312) is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide.
What is the SMILES notation for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide?
The canonical SMILES for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide is CC(C(N)=S)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide?
The InChIKey is SHYZMMKEPSHWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5S/c1-5(7(13)18)16-2-3-17-6(4-16)14-15-8(17)9(10,11)12/h5H,2-4H2,1H3,(H2,13,18).
What are the key properties of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide?
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide has a molecular weight of 279.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide is sourced from PubChem (CID 64576312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).