diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate

C16H17Cl2N3O5 — CID 13414023

IUPACdiethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(COc2ccc(Cl)cc2CCl)c1C(=O)OCC
InChIInChI=1S/C16H17Cl2N3O5/c1-3-24-15(22)13-14(16(23)25-4-2)21(20-19-13)9-26-12-6-5-11(18)7-10(12)8-17/h5-7H,3-4,8-9H2,1-2H3
InChIKeyUFFGULFANCEMFS-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.06
Rot. Bonds8

About diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate

diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate (PubChem CID 13414023) has the molecular formula C16H17Cl2N3O5 and a molecular weight of 402.23 g/mol. Its IUPAC name is diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate
PubChem CID13414023
Molecular FormulaC16H17Cl2N3O5
Molecular Weight402.23 g/mol
Exact Mass401.05
IUPAC Namediethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(COc2ccc(Cl)cc2CCl)c1C(=O)OCC
InChIInChI=1S/C16H17Cl2N3O5/c1-3-24-15(22)13-14(16(23)25-4-2)21(20-19-13)9-26-12-6-5-11(18)7-10(12)8-17/h5-7H,3-4,8-9H2,1-2H3
InChIKeyUFFGULFANCEMFS-UHFFFAOYSA-N
XLogP3.06
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 6619290
diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852224
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate (CID 13414023) is diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(COc2ccc(Cl)cc2CCl)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate?
The InChIKey is UFFGULFANCEMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O5/c1-3-24-15(22)13-14(16(23)25-4-2)21(20-19-13)9-26-12-6-5-11(18)7-10(12)8-17/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate?
diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate has a molecular weight of 402.23 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 13414023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).