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

C12H11IN6O3S — CID 169499628

IUPAC2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCOc1ccc(I)cc1-c1nc2nc(S(C)(=O)=O)nc(N)n2n1
InChIInChI=1S/C12H11IN6O3S/c1-22-8-4-3-6(13)5-7(8)9-15-11-17-12(23(2,20)21)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyIBYCYYTZCBPRLR-UHFFFAOYSA-N
MW446.23 g/mol
LogP0.79
Rot. Bonds3

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

2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499628) has the molecular formula C12H11IN6O3S and a molecular weight of 446.23 g/mol. Its IUPAC name is 2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID169499628
Molecular FormulaC12H11IN6O3S
Molecular Weight446.23 g/mol
Exact Mass445.97
IUPAC Name2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCOc1ccc(I)cc1-c1nc2nc(S(C)(=O)=O)nc(N)n2n1
InChIInChI=1S/C12H11IN6O3S/c1-22-8-4-3-6(13)5-7(8)9-15-11-17-12(23(2,20)21)16-10(14)19(11)18-9/h3-5H,1-2H3,(H2,14,15,16,17,18)
InChIKeyIBYCYYTZCBPRLR-UHFFFAOYSA-N
XLogP0.79
TPSA125.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499628) is 2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is COc1ccc(I)cc1-c1nc2nc(S(C)(=O)=O)nc(N)n2n1.
What is the InChIKey of 2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is IBYCYYTZCBPRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN6O3S/c1-22-8-4-3-6(13)5-7(8)9-15-11-17-12(23(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-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 446.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-2-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).