2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde

C9H8F6N4O3 — CID 134264378

IUPAC2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
SMILESO=C(O)C(F)(F)F.O=CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C7H7F3N4O.C2HF3O2/c8-7(9,10)6-12-11-5-3-13(4-15)1-2-14(5)6;3-2(4,5)1(6)7/h4H,1-3H2;(H,6,7)
InChIKeyPRJGPIOVFGZPME-UHFFFAOYSA-N
MW334.18 g/mol
LogP0.90
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde

2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde (PubChem CID 134264378) has the molecular formula C9H8F6N4O3 and a molecular weight of 334.18 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
PubChem CID134264378
Molecular FormulaC9H8F6N4O3
Molecular Weight334.18 g/mol
Exact Mass334.05
IUPAC Name2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde
SMILESO=C(O)C(F)(F)F.O=CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C7H7F3N4O.C2HF3O2/c8-7(9,10)6-12-11-5-3-13(4-15)1-2-14(5)6;3-2(4,5)1(6)7/h4H,1-3H2;(H,6,7)
InChIKeyPRJGPIOVFGZPME-UHFFFAOYSA-N
XLogP0.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The IUPAC name of 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde (CID 134264378) is 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The canonical SMILES for 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde is O=C(O)C(F)(F)F.O=CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
The InChIKey is PRJGPIOVFGZPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O.C2HF3O2/c8-7(9,10)6-12-11-5-3-13(4-15)1-2-14(5)6;3-2(4,5)1(6)7/h4H,1-3H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde?
2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde has a molecular weight of 334.18 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbaldehyde is sourced from PubChem (CID 134264378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).