ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate

C13H13Cl2N3O2 — CID 103109438

IUPACethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2Cl)c1CCl
InChIInChI=1S/C13H13Cl2N3O2/c1-2-20-13(19)12-11(7-14)18(17-16-12)8-9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3
InChIKeyVZYFWTSIWCQPMD-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.90
Rot. Bonds5

About ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate (PubChem CID 103109438) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
PubChem CID103109438
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Nameethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2Cl)c1CCl
InChIInChI=1S/C13H13Cl2N3O2/c1-2-20-13(19)12-11(7-14)18(17-16-12)8-9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3
InChIKeyVZYFWTSIWCQPMD-UHFFFAOYSA-N
XLogP2.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
1-[(2-chlorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542823
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 5-(chloromethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103109272

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate (CID 103109438) is ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccc2Cl)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate?
The InChIKey is VZYFWTSIWCQPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-2-20-13(19)12-11(7-14)18(17-16-12)8-9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate has a molecular weight of 314.17 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103109438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).