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

C12H12FN3O2 — CID 169399097

IUPACethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(F)c(C)c1
InChIInChI=1S/C12H12FN3O2/c1-3-18-12(17)11-10(14-16-15-11)8-4-5-9(13)7(2)6-8/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyUAVRANQHRYOIEF-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.10
Rot. Bonds3

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

ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399097) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
PubChem CID169399097
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Nameethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(F)c(C)c1
InChIInChI=1S/C12H12FN3O2/c1-3-18-12(17)11-10(14-16-15-11)8-4-5-9(13)7(2)6-8/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyUAVRANQHRYOIEF-UHFFFAOYSA-N
XLogP2.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401628
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
CID 121003420
ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
CID 169401394
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate (CID 169399097) is ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(F)c(C)c1.
What is the InChIKey of ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is UAVRANQHRYOIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-3-18-12(17)11-10(14-16-15-11)8-4-5-9(13)7(2)6-8/h4-6H,3H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).