ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate

C12H18ClN3O3 — CID 103109155

IUPACethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC2CCCO2)c1CCl
InChIInChI=1S/C12H18ClN3O3/c1-2-18-12(17)11-10(8-13)16(15-14-11)6-5-9-4-3-7-19-9/h9H,2-8H2,1H3
InChIKeyGQKIGUWWYQVDPX-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.76
Rot. Bonds6

About ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate (PubChem CID 103109155) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
PubChem CID103109155
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Nameethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC2CCCO2)c1CCl
InChIInChI=1S/C12H18ClN3O3/c1-2-18-12(17)11-10(8-13)16(15-14-11)6-5-9-4-3-7-19-9/h9H,2-8H2,1H3
InChIKeyGQKIGUWWYQVDPX-UHFFFAOYSA-N
XLogP1.76
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.76
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-(chloromethyl)-1-[2-(1-methylpiperidin-2-yl)ethyl]triazole-4-carboxylate
CID 103109421
ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105219
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 1-[3-(oxolan-2-yl)propyl]tetrazole-5-carboxylate
CID 79318250
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate
CID 103108928
ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
CID 103108880
ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
CID 106729310
ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103109472
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole
CID 65161690
5-tert-butyl-1-[2-(oxolan-2-yl)ethyl]triazol-4-amine
CID 79547485

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate (CID 103109155) is ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CCC2CCCO2)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate?
The InChIKey is GQKIGUWWYQVDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-2-18-12(17)11-10(8-13)16(15-14-11)6-5-9-4-3-7-19-9/h9H,2-8H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate has a molecular weight of 287.75 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103109155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).