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

C11H9BrN6S — CID 169499051

IUPAC2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3ccc(Br)cc3)nc2n1
InChIInChI=1S/C11H9BrN6S/c1-19-11-15-9(13)18-10(16-11)14-8(17-18)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyQCVNDOWFBVANBG-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.25
Rot. Bonds2

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

2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499051) has the molecular formula C11H9BrN6S and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499051
Molecular FormulaC11H9BrN6S
Molecular Weight337.21 g/mol
Exact Mass335.98
IUPAC Name2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCSc1nc(N)n2nc(-c3ccc(Br)cc3)nc2n1
InChIInChI=1S/C11H9BrN6S/c1-19-11-15-9(13)18-10(16-11)14-8(17-18)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyQCVNDOWFBVANBG-UHFFFAOYSA-N
XLogP2.25
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Related Compounds

2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499131
2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499406
2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499436
2-(2,6-difluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499310
2-(2-methoxypyrimidin-5-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499689
5-methylsulfanyl-2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499194
2-(2-methylpyrazol-3-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499415
2-(3-chloro-4-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499420
2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499659
2-(5-chloro-2-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499369
2-(2-bromo-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499354
2-(6-methoxypyrazin-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499284

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499051) is 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CSc1nc(N)n2nc(-c3ccc(Br)cc3)nc2n1.
What is the InChIKey of 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is QCVNDOWFBVANBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6S/c1-19-11-15-9(13)18-10(16-11)14-8(17-18)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17).
What are the key properties of 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 337.21 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).