Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate

C₁₆H₁₉Cl₂N₅O₅ — CID 162758238

About Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate

Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate (PubChem CID 162758238) has the molecular formula C₁₆H₁₉Cl₂N₅O₅ and a molecular weight of 432.26 g/mol. Its IUPAC name is methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate.

Molecular Properties

• Compound Name: Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate
• PubChem CID: 162758238
• Molecular Formula: C₁₆H₁₉Cl₂N₅O₅
• Molecular Weight: 432.26 g/mol
• Exact Mass: 431.08
• IUPAC Name: methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate
• SMILES: COCCC(C(=O)OC)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1
• InChI: InChI=1S/C16H19Cl2N5O5/c1-25-6-5-13(16(24)26-2)22-9-28-23(10-27-22)14-7-11(17)3-4-12(14)21-8-15(18)19-20-21/h3-4,7-8,13H,5-6,9-10H2,1-2H3
• InChIKey: XTJUKLMDESONKW-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 91.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.26
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate?

The IUPAC name of Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate (CID 162758238) is methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate.

What is the SMILES notation for Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate?

The canonical SMILES for Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate is COCCC(C(=O)OC)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1.

What is the InChIKey of Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate?

The InChIKey is XTJUKLMDESONKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O5/c1-25-6-5-13(16(24)26-2)22-9-28-23(10-27-22)14-7-11(17)3-4-12(14)21-8-15(18)19-20-21/h3-4,7-8,13H,5-6,9-10H2,1-2H3.

What are the key properties of Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate?

Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate has a molecular weight of 432.26 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate is sourced from PubChem (CID 162758238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162758238 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.