ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate

C13H13F2N3O2 — CID 54338272

IUPACethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(Cc2c(F)cccc2F)n1C
InChIInChI=1S/C13H13F2N3O2/c1-3-20-13(19)12-17-16-11(18(12)2)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7H2,1-2H3
InChIKeyTXBVSWUMRDTWOW-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.86
Rot. Bonds4

About ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 54338272) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate
PubChem CID54338272
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Nameethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(Cc2c(F)cccc2F)n1C
InChIInChI=1S/C13H13F2N3O2/c1-3-20-13(19)12-17-16-11(18(12)2)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7H2,1-2H3
InChIKeyTXBVSWUMRDTWOW-UHFFFAOYSA-N
XLogP1.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate (CID 54338272) is ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(Cc2c(F)cccc2F)n1C.
What is the InChIKey of ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is TXBVSWUMRDTWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-3-20-13(19)12-17-16-11(18(12)2)7-8-9(14)5-4-6-10(8)15/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,6-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 54338272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).