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

C12H18ClN3O3 — CID 103108880

IUPACethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCCC2O)c1CCl
InChIInChI=1S/C12H18ClN3O3/c1-2-19-12(18)11-9(7-13)16(15-14-11)8-5-3-4-6-10(8)17/h8,10,17H,2-7H2,1H3
InChIKeyUILOKKBOPOJMIG-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.67
Rot. Bonds4

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

ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate (PubChem CID 103108880) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
PubChem CID103108880
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Nameethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCCCC2O)c1CCl
InChIInChI=1S/C12H18ClN3O3/c1-2-19-12(18)11-9(7-13)16(15-14-11)8-5-3-4-6-10(8)17/h8,10,17H,2-7H2,1H3
InChIKeyUILOKKBOPOJMIG-UHFFFAOYSA-N
XLogP1.67
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-ethylcyclohexyl)triazole-4-carboxylate
CID 103108928
ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
CID 103106351
ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103109472
ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate
CID 79318330
ethyl 5-(chloromethyl)-1-[2-(1-methylpiperidin-2-yl)ethyl]triazole-4-carboxylate
CID 103109421
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-(2-ethylcyclohexyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105252
1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylic acid
CID 62054199
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate (CID 103108880) is ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCCCC2O)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate?
The InChIKey is UILOKKBOPOJMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-2-19-12(18)11-9(7-13)16(15-14-11)8-5-3-4-6-10(8)17/h8,10,17H,2-7H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate has a molecular weight of 287.75 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate is sourced from PubChem (CID 103108880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).