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

C12H11IN6O3S — CID 169499639

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

2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 169499639) has the molecular formula C12H11IN6O3S and a molecular weight of 446.23 g/mol. Its IUPAC name is 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

• Compound Name: 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• PubChem CID: 169499639
• Molecular Formula: C12H11IN6O3S
• Molecular Weight: 446.23 g/mol
• Exact Mass: 445.97
• IUPAC Name: 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• SMILES: COc1ccc(I)c(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1
• InChI: InChI=1S/C12H11IN6O3S/c1-22-6-3-4-8(13)7(5-6)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)
• InChIKey: UYYDHZCPJQGXJU-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 125.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.23
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The IUPAC name of 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 169499639) is 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

What is the SMILES notation for 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The canonical SMILES for 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is COc1ccc(I)c(-c2nc3nc(S(C)(=O)=O)nc(N)n3n2)c1.

What is the InChIKey of 2-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The InChIKey is UYYDHZCPJQGXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN6O3S/c1-22-6-3-4-8(13)7(5-6)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-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

2-(2-iodo-5-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-(2-iodo-5-methoxyphenyl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 169499639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).