ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate

C12H12FN3O3 — CID 154658677

IUPACethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(O)c2ccccc2F)n1
InChIInChI=1S/C12H12FN3O3/c1-2-19-12(18)11-14-10(15-16-11)9(17)7-5-3-4-6-8(7)13/h3-6,9,17H,2H2,1H3,(H,14,15,16)
InChIKeyGITRDMTVELUMRH-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.20
Rot. Bonds4

About ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 154658677) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID154658677
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Nameethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(O)c2ccccc2F)n1
InChIInChI=1S/C12H12FN3O3/c1-2-19-12(18)11-14-10(15-16-11)9(17)7-5-3-4-6-8(7)13/h3-6,9,17H,2H2,1H3,(H,14,15,16)
InChIKeyGITRDMTVELUMRH-UHFFFAOYSA-N
XLogP1.20
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
5-(2-fluorobenzyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 83411769
5-(3-Fluorobenzyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 83411770

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate (CID 154658677) is ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(O)c2ccccc2F)n1.
What is the InChIKey of ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is GITRDMTVELUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-2-19-12(18)11-14-10(15-16-11)9(17)7-5-3-4-6-8(7)13/h3-6,9,17H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 265.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-fluorophenyl)-hydroxymethyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 154658677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).