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

C12H11FN6O2S — CID 169499564

IUPAC2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1F
InChIInChI=1S/C12H11FN6O2S/c1-6-4-3-5-7(8(6)13)9-15-11-17-12(22(2,20)21)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyZCYKGXVIKIANJU-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.62
Rot. Bonds2

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

2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499564) has the molecular formula C12H11FN6O2S and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499564
Molecular FormulaC12H11FN6O2S
Molecular Weight322.33 g/mol
Exact Mass322.06
IUPAC Name2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1F
InChIInChI=1S/C12H11FN6O2S/c1-6-4-3-5-7(8(6)13)9-15-11-17-12(22(2,20)21)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyZCYKGXVIKIANJU-UHFFFAOYSA-N
XLogP0.62
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Related Compounds

2-(2,6-difluorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499311
2-(3-methyl-2-nitrophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499252
2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499122
2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499259
2-(3-bromophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499075
2-(2-bromo-4-chlorophenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499335
2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499639
2-(2-bromo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499379
2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499628
5-methylsulfonyl-2-quinolin-6-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499127
5-methylsulfonyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 155272530
2-(3-iodo-4-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 169499348

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499564) is 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Cc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1F.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is ZCYKGXVIKIANJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6O2S/c1-6-4-3-5-7(8(6)13)9-15-11-17-12(22(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-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 322.33 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).