ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate

C19H16FN3O3 — CID 102502260

IUPACethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(-c2cccc(F)c2)nnn1Cc1ccccc1
InChIInChI=1S/C19H16FN3O3/c1-2-26-19(25)18(24)17-16(14-9-6-10-15(20)11-14)21-22-23(17)12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeySRYVFYNXEXYHQF-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.88
Rot. Bonds6

About ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate

ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate (PubChem CID 102502260) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate
PubChem CID102502260
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Nameethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(-c2cccc(F)c2)nnn1Cc1ccccc1
InChIInChI=1S/C19H16FN3O3/c1-2-26-19(25)18(24)17-16(14-9-6-10-15(20)11-14)21-22-23(17)12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeySRYVFYNXEXYHQF-UHFFFAOYSA-N
XLogP2.88
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate 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 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
CID 102502252
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92769872
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
CID 138980861
ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 131867352
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
CID 110160881
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
ethyl 1-benzyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate (CID 102502260) is ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c(-c2cccc(F)c2)nnn1Cc1ccccc1.
What is the InChIKey of ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate?
The InChIKey is SRYVFYNXEXYHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-2-26-19(25)18(24)17-16(14-9-6-10-15(20)11-14)21-22-23(17)12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate?
ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate has a molecular weight of 353.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 102502260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).