2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C11H8F2N6O2S — CID 169499311

IUPAC2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3c(F)cccc3F)nc2n1
InChIInChI=1S/C11H8F2N6O2S/c1-22(20,21)11-16-9(14)19-10(17-11)15-8(18-19)7-5(12)3-2-4-6(7)13/h2-4H,1H3,(H2,14,15,16,17,18)
InChIKeyZCXSSEZJMZKCLV-UHFFFAOYSA-N
MW326.29 g/mol
LogP0.45
Rot. Bonds2

About 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499311) has the molecular formula C11H8F2N6O2S and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499311
Molecular FormulaC11H8F2N6O2S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Name2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3c(F)cccc3F)nc2n1
InChIInChI=1S/C11H8F2N6O2S/c1-22(20,21)11-16-9(14)19-10(17-11)15-8(18-19)7-5(12)3-2-4-6(7)13/h2-4H,1H3,(H2,14,15,16,17,18)
InChIKeyZCXSSEZJMZKCLV-UHFFFAOYSA-N
XLogP0.45
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499311) is 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CS(=O)(=O)c1nc(N)n2nc(-c3c(F)cccc3F)nc2n1.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is ZCXSSEZJMZKCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N6O2S/c1-22(20,21)11-16-9(14)19-10(17-11)15-8(18-19)7-5(12)3-2-4-6(7)13/h2-4H,1H3,(H2,14,15,16,17,18).
What are the key properties of 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 326.29 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).