7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C7H8BrF3N4O2S — CID 83085769

IUPAC7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(CBr)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C7H8BrF3N4O2S/c8-4-18(16,17)14-1-2-15-5(3-14)12-13-6(15)7(9,10)11/h1-4H2
InChIKeyDNRQIDMVPFHMDE-UHFFFAOYSA-N
MW349.13 g/mol
LogP0.79
Rot. Bonds2

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

7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 83085769) has the molecular formula C7H8BrF3N4O2S and a molecular weight of 349.13 g/mol. Its IUPAC name is 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID83085769
Molecular FormulaC7H8BrF3N4O2S
Molecular Weight349.13 g/mol
Exact Mass347.95
IUPAC Name7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(CBr)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C7H8BrF3N4O2S/c8-4-18(16,17)14-1-2-15-5(3-14)12-13-6(15)7(9,10)11/h1-4H2
InChIKeyDNRQIDMVPFHMDE-UHFFFAOYSA-N
XLogP0.79
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 91956675
7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64580179
7-iodo-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 126693102
7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64998225
7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 65009377
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetamide
CID 64579223
3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbothioic S-acid
CID 155331103
7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 107084074
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 64577522
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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxylic acid
CID 64575011
methyl 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 115642436

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 83085769) is 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is O=S(=O)(CBr)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is DNRQIDMVPFHMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N4O2S/c8-4-18(16,17)14-1-2-15-5(3-14)12-13-6(15)7(9,10)11/h1-4H2.
What are the key properties of 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 349.13 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 83085769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).