[4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite

C22H21ClIN5O3 — CID 143995039

About [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite

[4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite (PubChem CID 143995039) has the molecular formula C22H21ClIN5O3 and a molecular weight of 565.80 g/mol. Its IUPAC name is [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite.

Molecular Properties

• Compound Name: [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite
• PubChem CID: 143995039
• Molecular Formula: C22H21ClIN5O3
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.04
• IUPAC Name: [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite
• SMILES: CCCCOc1ccc(Cl)cc1NCc1cc(=O)n2[nH]c(-c3ccc(OI)cc3)nc2n1
• InChI: InChI=1S/C22H21ClIN5O3/c1-2-3-10-31-19-9-6-15(23)11-18(19)25-13-16-12-20(30)29-22(26-16)27-21(28-29)14-4-7-17(32-24)8-5-14/h4-9,11-12,25H,2-3,10,13H2,1H3,(H,26,27,28)
• InChIKey: LTNZOKHBAAVTRZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite?

The IUPAC name of [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite (CID 143995039) is [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite.

What is the SMILES notation for [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite?

The canonical SMILES for [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite is CCCCOc1ccc(Cl)cc1NCc1cc(=O)n2[nH]c(-c3ccc(OI)cc3)nc2n1.

What is the InChIKey of [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite?

The InChIKey is LTNZOKHBAAVTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClIN5O3/c1-2-3-10-31-19-9-6-15(23)11-18(19)25-13-16-12-20(30)29-22(26-16)27-21(28-29)14-4-7-17(32-24)8-5-14/h4-9,11-12,25H,2-3,10,13H2,1H3,(H,26,27,28).

What are the key properties of [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite?

[4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite has a molecular weight of 565.80 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2-butoxy-5-chloroanilino)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl] hypoiodite is sourced from PubChem (CID 143995039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).