ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate

C12H12FN3O2 — CID 122241161

IUPACethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2C)nn1
InChIInChI=1S/C12H12FN3O2/c1-3-18-12(17)10-7-16(15-14-10)11-6-4-5-9(13)8(11)2/h4-7H,3H2,1-2H3
InChIKeyKSTCYTUUZXLVFG-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.89
Rot. Bonds3

About ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate

ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate (PubChem CID 122241161) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
PubChem CID122241161
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Nameethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2C)nn1
InChIInChI=1S/C12H12FN3O2/c1-3-18-12(17)10-7-16(15-14-10)11-6-4-5-9(13)8(11)2/h4-7H,3H2,1-2H3
InChIKeyKSTCYTUUZXLVFG-UHFFFAOYSA-N
XLogP1.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate (CID 122241161) is ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc(F)c2C)nn1.
What is the InChIKey of ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate?
The InChIKey is KSTCYTUUZXLVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-3-18-12(17)10-7-16(15-14-10)11-6-4-5-9(13)8(11)2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate?
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).