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

C8H9F3N4O — CID 64577428

IUPAC2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde
SMILESO=CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C8H9F3N4O/c9-8(10,11)7-13-12-6-5-14(3-4-16)1-2-15(6)7/h4H,1-3,5H2
InChIKeyNNRPLGLXTCISST-UHFFFAOYSA-N
MW234.18 g/mol
LogP0.31
Rot. Bonds2

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

2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde (PubChem CID 64577428) has the molecular formula C8H9F3N4O and a molecular weight of 234.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde
PubChem CID64577428
Molecular FormulaC8H9F3N4O
Molecular Weight234.18 g/mol
Exact Mass234.07
IUPAC Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde
SMILESO=CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C8H9F3N4O/c9-8(10,11)7-13-12-6-5-14(3-4-16)1-2-15(6)7/h4H,1-3,5H2
InChIKeyNNRPLGLXTCISST-UHFFFAOYSA-N
XLogP0.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 50.31
H-Bond Donors ≤ 50
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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde?
The IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde (CID 64577428) is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde?
The canonical SMILES for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde is O=CCN1CCn2c(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]acetaldehyde?
The InChIKey is NNRPLGLXTCISST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O/c9-8(10,11)7-13-12-6-5-14(3-4-16)1-2-15(6)7/h4H,1-3,5H2.
What are the key properties of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde?
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetaldehyde has a molecular weight of 234.18 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 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]acetaldehyde is sourced from PubChem (CID 64577428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).