2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C12H11BrN6S — CID 169499436

IUPAC2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3c(C)cccc3Br)nc2n1
InChIInChI=1S/C12H11BrN6S/c1-6-4-3-5-7(13)8(6)9-15-11-17-12(20-2)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyMEIUBCSHEBCSCA-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.56
Rot. Bonds2

About 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499436) has the molecular formula C12H11BrN6S and a molecular weight of 351.23 g/mol. Its IUPAC name is 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499436
Molecular FormulaC12H11BrN6S
Molecular Weight351.23 g/mol
Exact Mass349.99
IUPAC Name2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3c(C)cccc3Br)nc2n1
InChIInChI=1S/C12H11BrN6S/c1-6-4-3-5-7(13)8(6)9-15-11-17-12(20-2)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyMEIUBCSHEBCSCA-UHFFFAOYSA-N
XLogP2.56
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499436) is 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CSc1nc(N)n2nc(-c3c(C)cccc3Br)nc2n1.
What is the InChIKey of 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is MEIUBCSHEBCSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6S/c1-6-4-3-5-7(13)8(6)9-15-11-17-12(20-2)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-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 351.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).