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

C9H9F3N4O3 — CID 175088395

IUPAC[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CCn2cnnc2C1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N4O3/c10-9(11,12)8(18)19-7(17)4-15-1-2-16-5-13-14-6(16)3-15/h5H,1-4H2
InChIKeyQSYSDUBFQNPSNU-UHFFFAOYSA-N
MW278.19 g/mol
LogP-0.27
Rot. Bonds2

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

[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 175088395) has the molecular formula C9H9F3N4O3 and a molecular weight of 278.19 g/mol. Its IUPAC name is [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID175088395
Molecular FormulaC9H9F3N4O3
Molecular Weight278.19 g/mol
Exact Mass278.06
IUPAC Name[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CCn2cnnc2C1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N4O3/c10-9(11,12)8(18)19-7(17)4-15-1-2-16-5-13-14-6(16)3-15/h5H,1-4H2
InChIKeyQSYSDUBFQNPSNU-UHFFFAOYSA-N
XLogP-0.27
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 158110072
Ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
CID 165140185
methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
CID 56793762
2,2,2-trifluoroethyl 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 63932908
ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
CID 64575286
propan-2-yl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
CID 64575744
ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
CID 64575745
2-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)acetic acid
CID 64575748
butyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
CID 64575749
methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
CID 64575916
2-[methyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]acetic acid
CID 64576802
ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
CID 64577241

Frequently Asked Questions

What is the IUPAC name of [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate (CID 175088395) is [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate is O=C(CN1CCn2cnnc2C1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is QSYSDUBFQNPSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O3/c10-9(11,12)8(18)19-7(17)4-15-1-2-16-5-13-14-6(16)3-15/h5H,1-4H2.
What are the key properties of [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 278.19 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175088395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).