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

C9H11F3N4O — CID 64575172

IUPAC3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal
SMILESO=CCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)8-14-13-7-6-15(2-1-5-17)3-4-16(7)8/h5H,1-4,6H2
InChIKeyDCEHEELXWAMQKR-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.70
Rot. Bonds3

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

3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal (PubChem CID 64575172) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal
PubChem CID64575172
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal
SMILESO=CCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)8-14-13-7-6-15(2-1-5-17)3-4-16(7)8/h5H,1-4,6H2
InChIKeyDCEHEELXWAMQKR-UHFFFAOYSA-N
XLogP0.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.70
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 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal?
The IUPAC name of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal (CID 64575172) is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal.
What is the SMILES notation for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal?
The canonical SMILES for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal is O=CCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal?
The InChIKey is DCEHEELXWAMQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)8-14-13-7-6-15(2-1-5-17)3-4-16(7)8/h5H,1-4,6H2.
What are the key properties of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal?
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal has a molecular weight of 248.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanal is sourced from PubChem (CID 64575172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).