ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate

C12H13ClN4O2 — CID 103109359

IUPACethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccn2)c1CCl
InChIInChI=1S/C12H13ClN4O2/c1-2-19-12(18)11-10(7-13)17(16-15-11)8-9-5-3-4-6-14-9/h3-6H,2,7-8H2,1H3
InChIKeyZJWLVFFAKRNYQU-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.64
Rot. Bonds5

About ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate (PubChem CID 103109359) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
PubChem CID103109359
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Nameethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccn2)c1CCl
InChIInChI=1S/C12H13ClN4O2/c1-2-19-12(18)11-10(7-13)17(16-15-11)8-9-5-3-4-6-14-9/h3-6H,2,7-8H2,1H3
InChIKeyZJWLVFFAKRNYQU-UHFFFAOYSA-N
XLogP1.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 5-(chloromethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103109272
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103108956
ethyl 5-(chloromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 103109444

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate (CID 103109359) is ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccn2)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is ZJWLVFFAKRNYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-19-12(18)11-10(7-13)17(16-15-11)8-9-5-3-4-6-14-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 280.72 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103109359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).