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

C13H19F3N4O — CID 64579242

IUPAC4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one
SMILESCC(C)(C)C(=O)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c1-12(2,3)9(21)4-5-19-6-7-20-10(8-19)17-18-11(20)13(14,15)16/h4-8H2,1-3H3
InChIKeyLXZUCXNKMILSMQ-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.12
Rot. Bonds3

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

4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one (PubChem CID 64579242) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one
PubChem CID64579242
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one
SMILESCC(C)(C)C(=O)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c1-12(2,3)9(21)4-5-19-6-7-20-10(8-19)17-18-11(20)13(14,15)16/h4-8H2,1-3H3
InChIKeyLXZUCXNKMILSMQ-UHFFFAOYSA-N
XLogP2.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one (CID 64579242) is 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one is CC(C)(C)C(=O)CCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one?
The InChIKey is LXZUCXNKMILSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-12(2,3)9(21)4-5-19-6-7-20-10(8-19)17-18-11(20)13(14,15)16/h4-8H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one?
4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one has a molecular weight of 304.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-one is sourced from PubChem (CID 64579242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).