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

C11H13F6N5O — CID 87733800

IUPAC3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
SMILESNC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC(F)(F)F
InChIInChI=1S/C11H13F6N5O/c12-10(13,14)4-6(18)3-8(23)21-1-2-22-7(5-21)19-20-9(22)11(15,16)17/h6H,1-5,18H2
InChIKeyDHKFIKPRKIDDJV-UHFFFAOYSA-N
MW345.25 g/mol
LogP1.31
Rot. Bonds3

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

3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one (PubChem CID 87733800) has the molecular formula C11H13F6N5O and a molecular weight of 345.25 g/mol. Its IUPAC name is 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one.

Molecular Properties

Compound Name3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
PubChem CID87733800
Molecular FormulaC11H13F6N5O
Molecular Weight345.25 g/mol
Exact Mass345.10
IUPAC Name3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
SMILESNC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC(F)(F)F
InChIInChI=1S/C11H13F6N5O/c12-10(13,14)4-6(18)3-8(23)21-1-2-22-7(5-21)19-20-9(22)11(15,16)17/h6H,1-5,18H2
InChIKeyDHKFIKPRKIDDJV-UHFFFAOYSA-N
XLogP1.31
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one?
The IUPAC name of 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one (CID 87733800) is 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one.
What is the SMILES notation for 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one?
The canonical SMILES for 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one is NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC(F)(F)F.
What is the InChIKey of 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one?
The InChIKey is DHKFIKPRKIDDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N5O/c12-10(13,14)4-6(18)3-8(23)21-1-2-22-7(5-21)19-20-9(22)11(15,16)17/h6H,1-5,18H2.
What are the key properties of 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one?
3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one has a molecular weight of 345.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,5,5-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one is sourced from PubChem (CID 87733800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).