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

C11H8BrClN6O2S — CID 169499335

IUPAC2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccc(Cl)cc3Br)nc2n1
InChIInChI=1S/C11H8BrClN6O2S/c1-22(20,21)11-16-9(14)19-10(17-11)15-8(18-19)6-3-2-5(13)4-7(6)12/h2-4H,1H3,(H2,14,15,16,17,18)
InChIKeyRFUUMHLPYOLGRH-UHFFFAOYSA-N
MW403.65 g/mol
LogP1.59
Rot. Bonds2

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

2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499335) has the molecular formula C11H8BrClN6O2S and a molecular weight of 403.65 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499335
Molecular FormulaC11H8BrClN6O2S
Molecular Weight403.65 g/mol
Exact Mass401.93
IUPAC Name2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccc(Cl)cc3Br)nc2n1
InChIInChI=1S/C11H8BrClN6O2S/c1-22(20,21)11-16-9(14)19-10(17-11)15-8(18-19)6-3-2-5(13)4-7(6)12/h2-4H,1H3,(H2,14,15,16,17,18)
InChIKeyRFUUMHLPYOLGRH-UHFFFAOYSA-N
XLogP1.59
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499335) is 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CS(=O)(=O)c1nc(N)n2nc(-c3ccc(Cl)cc3Br)nc2n1.
What is the InChIKey of 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is RFUUMHLPYOLGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN6O2S/c1-22(20,21)11-16-9(14)19-10(17-11)15-8(18-19)6-3-2-5(13)4-7(6)12/h2-4H,1H3,(H2,14,15,16,17,18).
What are the key properties of 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 403.65 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).