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

C13H14N6O4S — CID 169499122

IUPAC2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCOc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1OC
InChIInChI=1S/C13H14N6O4S/c1-22-8-6-4-5-7(9(8)23-2)10-15-12-17-13(24(3,20)21)16-11(14)19(12)18-10/h4-6H,1-3H3,(H2,14,15,16,17,18)
InChIKeyYNOJDRUQEJDUCF-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.19
Rot. Bonds4

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

2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499122) has the molecular formula C13H14N6O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499122
Molecular FormulaC13H14N6O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCOc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1OC
InChIInChI=1S/C13H14N6O4S/c1-22-8-6-4-5-7(9(8)23-2)10-15-12-17-13(24(3,20)21)16-11(14)19(12)18-10/h4-6H,1-3H3,(H2,14,15,16,17,18)
InChIKeyYNOJDRUQEJDUCF-UHFFFAOYSA-N
XLogP0.19
TPSA134.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499122) is 2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is COc1cccc(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is YNOJDRUQEJDUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4S/c1-22-8-6-4-5-7(9(8)23-2)10-15-12-17-13(24(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-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 350.36 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).