ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate

C14H22ClN3O2 — CID 103108928

IUPACethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCCC2CC)c1CCl
InChIInChI=1S/C14H22ClN3O2/c1-3-10-7-5-6-8-11(10)18-12(9-15)13(16-17-18)14(19)20-4-2/h10-11H,3-9H2,1-2H3
InChIKeyIBONXAFRENGLRO-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.33
Rot. Bonds5

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

ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate (PubChem CID 103108928) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate
PubChem CID103108928
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Nameethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCCC2CC)c1CCl
InChIInChI=1S/C14H22ClN3O2/c1-3-10-7-5-6-8-11(10)18-12(9-15)13(16-17-18)14(19)20-4-2/h10-11H,3-9H2,1-2H3
InChIKeyIBONXAFRENGLRO-UHFFFAOYSA-N
XLogP3.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.33
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 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
CID 103108880
ethyl 1-(2-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105252
5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid
CID 103121608
ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103109472
ethyl 5-(chloromethyl)-1-[2-(1-methylpiperidin-2-yl)ethyl]triazole-4-carboxylate
CID 103109421
ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 1-(3-methylcyclohexyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108569
ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
CID 103111751

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate (CID 103108928) is ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCCCC2CC)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate?
The InChIKey is IBONXAFRENGLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-3-10-7-5-6-8-11(10)18-12(9-15)13(16-17-18)14(19)20-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate has a molecular weight of 299.80 g/mol, XLogP of 3.33, 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-ethylcyclohexyl)triazole-4-carboxylate is sourced from PubChem (CID 103108928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).