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

C12H11BrN6O3S — CID 169499379

IUPAC2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCOc1ccc(Br)c(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1
InChIInChI=1S/C12H11BrN6O3S/c1-22-6-3-4-8(13)7(5-6)9-15-11-17-12(23(2,20)21)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyQSAXAWHAQJQKHN-UHFFFAOYSA-N
MW399.23 g/mol
LogP0.94
Rot. Bonds3

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

2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499379) has the molecular formula C12H11BrN6O3S and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499379
Molecular FormulaC12H11BrN6O3S
Molecular Weight399.23 g/mol
Exact Mass397.98
IUPAC Name2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCOc1ccc(Br)c(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1
InChIInChI=1S/C12H11BrN6O3S/c1-22-6-3-4-8(13)7(5-6)9-15-11-17-12(23(2,20)21)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyQSAXAWHAQJQKHN-UHFFFAOYSA-N
XLogP0.94
TPSA125.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499379) is 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is COc1ccc(Br)c(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is QSAXAWHAQJQKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6O3S/c1-22-6-3-4-8(13)7(5-6)9-15-11-17-12(23(2,20)21)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 399.23 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).