ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate

C14H16FN3O3 — CID 126504856

IUPACethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2cc(F)cc(COC)c2)n1
InChIInChI=1S/C14H16FN3O3/c1-3-21-14(19)13-16-12(17-18-13)7-9-4-10(8-20-2)6-11(15)5-9/h4-6H,3,7-8H2,1-2H3,(H,16,17,18)
InChIKeyPSRJHNJXOPFJOD-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.86
Rot. Bonds6

About ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 126504856) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID126504856
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nameethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2cc(F)cc(COC)c2)n1
InChIInChI=1S/C14H16FN3O3/c1-3-21-14(19)13-16-12(17-18-13)7-9-4-10(8-20-2)6-11(15)5-9/h4-6H,3,7-8H2,1-2H3,(H,16,17,18)
InChIKeyPSRJHNJXOPFJOD-UHFFFAOYSA-N
XLogP1.86
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 59531741
ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 55184919
5-Benzyloxymethyl-1,2,4-triazole-3-carboxylic acid ethyl ester
CID 142768165
3-Benzyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
CID 50981744
Ethyl 3-(4-fluorobenzyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381683
Ethyl 3-(2-fluorobenzyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381778
Ethyl 5-(3-fluorobenzyl)-1H-1,2,4-triazole-3-carboxylate
CID 63381821
ethyl 5-[(2,3-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80126969
ethyl 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80385230
ethyl 5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80385234
ethyl 5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80391129
ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299275

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate (CID 126504856) is ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(Cc2cc(F)cc(COC)c2)n1.
What is the InChIKey of ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is PSRJHNJXOPFJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-3-21-14(19)13-16-12(17-18-13)7-9-4-10(8-20-2)6-11(15)5-9/h4-6H,3,7-8H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-fluoro-5-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 126504856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).