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

C11H9BrN6O2S — CID 169499075

IUPAC2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3cccc(Br)c3)nc2n1
InChIInChI=1S/C11H9BrN6O2S/c1-21(19,20)11-15-9(13)18-10(16-11)14-8(17-18)6-3-2-4-7(12)5-6/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyQGKFBPCZWGPREK-UHFFFAOYSA-N
MW369.20 g/mol
LogP0.93
Rot. Bonds2

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

2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499075) has the molecular formula C11H9BrN6O2S and a molecular weight of 369.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499075
Molecular FormulaC11H9BrN6O2S
Molecular Weight369.20 g/mol
Exact Mass367.97
IUPAC Name2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3cccc(Br)c3)nc2n1
InChIInChI=1S/C11H9BrN6O2S/c1-21(19,20)11-15-9(13)18-10(16-11)14-8(17-18)6-3-2-4-7(12)5-6/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyQGKFBPCZWGPREK-UHFFFAOYSA-N
XLogP0.93
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499259
5-methylsulfonyl-2-quinolin-6-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499127
2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499311
2-(3-bromo-4-chloro-5-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499580
2-(3-iodo-4-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499348
2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499335
2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499564
2-(2-bromo-4-chloro-6-fluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499664
2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499252
2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499639
5-methylsulfonyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 155272530
2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499628

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499075) is 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CS(=O)(=O)c1nc(N)n2nc(-c3cccc(Br)c3)nc2n1.
What is the InChIKey of 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is QGKFBPCZWGPREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6O2S/c1-21(19,20)11-15-9(13)18-10(16-11)14-8(17-18)6-3-2-4-7(12)5-6/h2-5H,1H3,(H2,13,14,15,16,17).
What are the key properties of 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 369.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).