ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate

C12H13N3O3 — CID 63381459

IUPACethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-17-12(16)11-13-10(14-15-11)8-18-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKeyLTBGUMASYAKZFG-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.56
Rot. Bonds5

About ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63381459) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID63381459
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-17-12(16)11-13-10(14-15-11)8-18-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKeyLTBGUMASYAKZFG-UHFFFAOYSA-N
XLogP1.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenoxyethyl)-1H-1,2,4-triazole-3-carboxamide
CID 2229845
(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 656164
3-(Phenoxymethyl)-1H-1,2,4-triazol-5-amine
CID 3780076
[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
CID 75419345
ethyl 3-(2,4-dichlorophenoxymethyl)-1H-1,2,4-triazole-5-carboxylate
CID 100760518
5-Benzyloxymethyl-1,2,4-triazole-3-carboxylic acid ethyl ester
CID 142768165
ethyl 2-(3-((4-chlorophenoxy)methyl)-1H-1,2,4-triazol-5-yl)acetate
CID 39860334
3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole
CID 94377632
5-(1-phenoxyethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
CID 23337881
Ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate
CID 59191152
5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole
CID 134426063
3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole
CID 134501553

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate (CID 63381459) is ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(COc2ccccc2)n1.
What is the InChIKey of ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is LTBGUMASYAKZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-17-12(16)11-13-10(14-15-11)8-18-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(phenoxymethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).