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

C12H17F3N4O — CID 64575178

IUPAC6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one
SMILESCC(=O)CCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-9(20)4-2-3-5-18-6-7-19-10(8-18)16-17-11(19)12(13,14)15/h2-8H2,1H3
InChIKeyWZXQPGOQHAPJRC-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.87
Rot. Bonds5

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

6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one (PubChem CID 64575178) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one
PubChem CID64575178
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one
SMILESCC(=O)CCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-9(20)4-2-3-5-18-6-7-19-10(8-18)16-17-11(19)12(13,14)15/h2-8H2,1H3
InChIKeyWZXQPGOQHAPJRC-UHFFFAOYSA-N
XLogP1.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64580179
2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
CID 64578839
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 64579223
N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine
CID 64577037
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 64577522
1-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol
CID 64819804
4-hydroxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 79191312
2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
CID 64578449
N-(cyclopropylmethyl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
CID 64576405
2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanenitrile
CID 64577862
7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64998225
N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine
CID 64578692

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one?
The IUPAC name of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one (CID 64575178) is 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one.
What is the SMILES notation for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one?
The canonical SMILES for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one is CC(=O)CCCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one?
The InChIKey is WZXQPGOQHAPJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-9(20)4-2-3-5-18-6-7-19-10(8-18)16-17-11(19)12(13,14)15/h2-8H2,1H3.
What are the key properties of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one?
6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one has a molecular weight of 290.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-one is sourced from PubChem (CID 64575178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).