ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate

C12H11F2N3O2 — CID 169401605

IUPACethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(C)c(F)c1F
InChIInChI=1S/C12H11F2N3O2/c1-3-19-12(18)11-10(15-17-16-11)7-5-4-6(2)8(13)9(7)14/h4-5H,3H2,1-2H3,(H,15,16,17)
InChIKeyIXCYBNQVDXAXKP-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.24
Rot. Bonds3

About ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401605) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
PubChem CID169401605
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Nameethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(C)c(F)c1F
InChIInChI=1S/C12H11F2N3O2/c1-3-19-12(18)11-10(15-17-16-11)7-5-4-6(2)8(13)9(7)14/h4-5H,3H2,1-2H3,(H,15,16,17)
InChIKeyIXCYBNQVDXAXKP-UHFFFAOYSA-N
XLogP2.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-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-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(7-fluoro-1-benzothiophen-6-yl)-2H-triazole-4-carboxylate
CID 169401448
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401838
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169400620

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate (CID 169401605) is ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(C)c(F)c1F.
What is the InChIKey of ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is IXCYBNQVDXAXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-3-19-12(18)11-10(15-17-16-11)7-5-4-6(2)8(13)9(7)14/h4-5H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 267.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).