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

C16H19Cl2N5O5 — CID 162758238

IUPACmethyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate
SMILESCOCCC(C(=O)OC)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1
InChIInChI=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
InChIKeyXTJUKLMDESONKW-UHFFFAOYSA-N
MW432.26 g/mol
LogP2.05
Rot. Bonds7

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 Namemethyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate
PubChem CID162758238
Molecular FormulaC16H19Cl2N5O5
Molecular Weight432.26 g/mol
Exact Mass431.08
IUPAC Namemethyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-4-methoxybutanoate
SMILESCOCCC(C(=O)OC)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1
InChIInChI=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
InChIKeyXTJUKLMDESONKW-UHFFFAOYSA-N
XLogP2.05
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-cyclobutylpropanoate
CID 162758276
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide
CID 175415345
4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide
CID 162758228
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide
CID 162758111
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-4-ylpropanamide
CID 162758172
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
CID 162758086
(2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
CID 162758165
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-pyridin-3-ylpropanamide
CID 162758270
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(3-fluorophenyl)-N-(2-methylindazol-5-yl)propanamide
CID 162758210
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
CID 162758190
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-(oxan-2-yl)propanamide
CID 162758224
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-4-methoxy-N-(2-methyl-2H-imidazol-4-yl)butanamide
CID 170342438

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).