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

C13H13BrN6O2S — CID 169499659

IUPAC2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCOc1cc(OC)c(-c2nc3nc(SC)nc(N)n3n2)cc1Br
InChIInChI=1S/C13H13BrN6O2S/c1-21-8-5-9(22-2)7(14)4-6(8)10-16-12-18-13(23-3)17-11(15)20(12)19-10/h4-5H,1-3H3,(H2,15,16,17,18,19)
InChIKeyJAYVLZOHJUJKIM-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.27
Rot. Bonds4

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

2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499659) has the molecular formula C13H13BrN6O2S and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499659
Molecular FormulaC13H13BrN6O2S
Molecular Weight397.26 g/mol
Exact Mass396.00
IUPAC Name2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCOc1cc(OC)c(-c2nc3nc(SC)nc(N)n3n2)cc1Br
InChIInChI=1S/C13H13BrN6O2S/c1-21-8-5-9(22-2)7(14)4-6(8)10-16-12-18-13(23-3)17-11(15)20(12)19-10/h4-5H,1-3H3,(H2,15,16,17,18,19)
InChIKeyJAYVLZOHJUJKIM-UHFFFAOYSA-N
XLogP2.27
TPSA100.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxypyrimidin-5-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499689
2-(2-bromo-4-nitrophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499354
2-(2-bromo-6-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499436
2-(6-methoxypyrazin-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499284
5-methylsulfanyl-2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499194
2-(3-chloro-4-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499420
2-(2-methylpyrazol-3-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499415
2-(4-iodo-3-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499406
2-(3-chloro-4-methylphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499131
2-(5-chloro-2-pyridinyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499369
2-ethyl-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 70951796
2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499379

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499659) is 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is COc1cc(OC)c(-c2nc3nc(SC)nc(N)n3n2)cc1Br.
What is the InChIKey of 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is JAYVLZOHJUJKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6O2S/c1-21-8-5-9(22-2)7(14)4-6(8)10-16-12-18-13(23-3)17-11(15)20(12)19-10/h4-5H,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 397.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).