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

C13H14N6O2S — CID 169499259

IUPAC2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1ccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)cc1C
InChIInChI=1S/C13H14N6O2S/c1-7-4-5-9(6-8(7)2)10-15-12-17-13(22(3,20)21)16-11(14)19(12)18-10/h4-6H,1-3H3,(H2,14,15,16,17,18)
InChIKeyAOTBOMMQYUBIDD-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.79
Rot. Bonds2

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

2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499259) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499259
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1ccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)cc1C
InChIInChI=1S/C13H14N6O2S/c1-7-4-5-9(6-8(7)2)10-15-12-17-13(22(3,20)21)16-11(14)19(12)18-10/h4-6H,1-3H3,(H2,14,15,16,17,18)
InChIKeyAOTBOMMQYUBIDD-UHFFFAOYSA-N
XLogP0.79
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499259) is 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Cc1ccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is AOTBOMMQYUBIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-7-4-5-9(6-8(7)2)10-15-12-17-13(22(3,20)21)16-11(14)19(12)18-10/h4-6H,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 318.36 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).