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

C13H19F3N4O — CID 64578850

IUPAC2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal
SMILESCCCC(C)(C=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c1-3-4-12(2,9-21)8-19-5-6-20-10(7-19)17-18-11(20)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyUKKUGPBBPHTWOK-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.12
Rot. Bonds5

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

2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal (PubChem CID 64578850) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal.

Molecular Properties

Compound Name2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal
PubChem CID64578850
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal
SMILESCCCC(C)(C=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c1-3-4-12(2,9-21)8-19-5-6-20-10(7-19)17-18-11(20)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeyUKKUGPBBPHTWOK-UHFFFAOYSA-N
XLogP2.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.12
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-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal?
The IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal (CID 64578850) is 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal.
What is the SMILES notation for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal?
The canonical SMILES for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal is CCCC(C)(C=O)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal?
The InChIKey is UKKUGPBBPHTWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-3-4-12(2,9-21)8-19-5-6-20-10(7-19)17-18-11(20)13(14,15)16/h9H,3-8H2,1-2H3.
What are the key properties of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal?
2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal has a molecular weight of 304.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pentanal is sourced from PubChem (CID 64578850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).