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

C10H12F3N5OS — CID 64576965

IUPAC2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide
SMILESCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)C(N)=S
InChIInChI=1S/C10H12F3N5OS/c1-5(7(14)20)8(19)17-2-3-18-6(4-17)15-16-9(18)10(11,12)13/h5H,2-4H2,1H3,(H2,14,20)
InChIKeyCRGHUKUAPCQGDE-UHFFFAOYSA-N
MW307.30 g/mol
LogP0.56
Rot. Bonds2

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

2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide (PubChem CID 64576965) has the molecular formula C10H12F3N5OS and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide
PubChem CID64576965
Molecular FormulaC10H12F3N5OS
Molecular Weight307.30 g/mol
Exact Mass307.07
IUPAC Name2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide
SMILESCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)C(N)=S
InChIInChI=1S/C10H12F3N5OS/c1-5(7(14)20)8(19)17-2-3-18-6(4-17)15-16-9(18)10(11,12)13/h5H,2-4H2,1H3,(H2,14,20)
InChIKeyCRGHUKUAPCQGDE-UHFFFAOYSA-N
XLogP0.56
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanenitrile
CID 64574847
3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
CID 64896950
3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
CID 155331103
methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 115642436
2-amino-2-(4-methylphenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 120668746
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 64577522
cycloheptyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 71930214
3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
CID 87733800
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956630
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 64579223
(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 134264380
[1-(aminomethyl)cyclobutyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 80591641

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide?
The IUPAC name of 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide (CID 64576965) is 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide.
What is the SMILES notation for 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide?
The canonical SMILES for 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide is CC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)C(N)=S.
What is the InChIKey of 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide?
The InChIKey is CRGHUKUAPCQGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5OS/c1-5(7(14)20)8(19)17-2-3-18-6(4-17)15-16-9(18)10(11,12)13/h5H,2-4H2,1H3,(H2,14,20).
What are the key properties of 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide?
2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide has a molecular weight of 307.30 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanethioamide is sourced from PubChem (CID 64576965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).