2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline

C11H11BrFN5O2S — CID 116530404

IUPAC2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2CCn3cnnc3C2)c(F)cc1Br
InChIInChI=1S/C11H11BrFN5O2S/c12-7-3-8(13)10(4-9(7)14)21(19,20)18-2-1-17-6-15-16-11(17)5-18/h3-4,6H,1-2,5,14H2
InChIKeyINAPASKUPNBTHK-UHFFFAOYSA-N
MW376.21 g/mol
LogP0.97
Rot. Bonds2

About 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline

2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline (PubChem CID 116530404) has the molecular formula C11H11BrFN5O2S and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline
PubChem CID116530404
Molecular FormulaC11H11BrFN5O2S
Molecular Weight376.21 g/mol
Exact Mass374.98
IUPAC Name2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2CCn3cnnc3C2)c(F)cc1Br
InChIInChI=1S/C11H11BrFN5O2S/c12-7-3-8(13)10(4-9(7)14)21(19,20)18-2-1-17-6-15-16-11(17)5-18/h3-4,6H,1-2,5,14H2
InChIKeyINAPASKUPNBTHK-UHFFFAOYSA-N
XLogP0.97
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-5-piperidin-1-ylsulfonylaniline
CID 116529299
[5-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-2-pyridinyl]hydrazine
CID 64576801
2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 116530273
7-(4-bromophenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 63934102
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline
CID 64575566
7-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 63933684
2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 116530684
2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
CID 116530384
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)thiophene-2-carbothioamide
CID 106271349
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 116530450

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline?
The IUPAC name of 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline (CID 116530404) is 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline.
What is the SMILES notation for 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline?
The canonical SMILES for 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline is Nc1cc(S(=O)(=O)N2CCn3cnnc3C2)c(F)cc1Br.
What is the InChIKey of 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline?
The InChIKey is INAPASKUPNBTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN5O2S/c12-7-3-8(13)10(4-9(7)14)21(19,20)18-2-1-17-6-15-16-11(17)5-18/h3-4,6H,1-2,5,14H2.
What are the key properties of 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline?
2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline has a molecular weight of 376.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-fluoroaniline is sourced from PubChem (CID 116530404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).