ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate

C11H10ClN3O3 — CID 137292644

IUPACethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O3/c1-2-17-11(16)9-10(14-15-13-9)18-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H,13,14,15)
InChIKeySPMTVBDBZZJEPW-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.43
Rot. Bonds4

About ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate

ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate (PubChem CID 137292644) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate
PubChem CID137292644
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Nameethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O3/c1-2-17-11(16)9-10(14-15-13-9)18-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H,13,14,15)
InChIKeySPMTVBDBZZJEPW-UHFFFAOYSA-N
XLogP2.43
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate
CID 135604806
Ethyl 5-phenoxy-1H-1,2,3-triazole-4-carboxylate
CID 135604554
5-(4-Fluorophenoxy)-1H-1,2,3-triazole-4-carboxylic acid
CID 135604567
ethyl 5-[3-(trifluoromethoxy)phenoxy]-2H-1,2,3-triazole-4-carboxylate
CID 136509816
5-(2-Fluorophenoxy)-1H-1,2,3-triazole-4-carboxylic acid
CID 137067797
4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid
CID 139434991
4-(3-chloro-4-fluorophenoxy)-1H-triazole-5-carboxylic acid
CID 139435041
4-(4-chloro-3-fluorophenoxy)-1H-triazole-5-carboxylic acid
CID 139435096
4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 147817093
4-[3-chloro-5-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 155250444
4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250472
(2,2,2-trifluoroacetyl) 4-(4-chloro-3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylate
CID 155250475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate (CID 137292644) is ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate is CCOC(=O)c1[nH]nnc1Oc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate?
The InChIKey is SPMTVBDBZZJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-2-17-11(16)9-10(14-15-13-9)18-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate?
ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate has a molecular weight of 267.67 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenoxy)-1H-triazole-5-carboxylate is sourced from PubChem (CID 137292644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).