ethyl 1-(3-fluorophenyl)triazole-4-carboxylate

C11H10FN3O2 — CID 22425362

IUPACethyl 1-(3-fluorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C11H10FN3O2/c1-2-17-11(16)10-7-15(14-13-10)9-5-3-4-8(12)6-9/h3-7H,2H2,1H3
InChIKeyAGYBHFQBPFJHKK-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.58
Rot. Bonds3

About ethyl 1-(3-fluorophenyl)triazole-4-carboxylate

ethyl 1-(3-fluorophenyl)triazole-4-carboxylate (PubChem CID 22425362) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is ethyl 1-(3-fluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorophenyl)triazole-4-carboxylate
PubChem CID22425362
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Nameethyl 1-(3-fluorophenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C11H10FN3O2/c1-2-17-11(16)10-7-15(14-13-10)9-5-3-4-8(12)6-9/h3-7H,2H2,1H3
InChIKeyAGYBHFQBPFJHKK-UHFFFAOYSA-N
XLogP1.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 555194
ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 849722
1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 11206299
methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 12651401
ethyl 1-(3-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849725
1-phenyl-1H-1,2,3-triazole-5-carboxylic acid
CID 2801750
(1-phenyl-1H-1,2,3-triazol-4-yl)methyl pivalate
CID 1478618
ethyl 1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 6619469
Methyl 1-(4-sulfamoylphenyl)triazole-4-carboxylate
CID 118711617
[3-[(4-Ethoxycarbonyltriazol-1-yl)methyl]phenyl]boronic acid
CID 168278418
ethyl 1-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849724
ethyl 5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylate
CID 1228916

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluorophenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluorophenyl)triazole-4-carboxylate (CID 22425362) is ethyl 1-(3-fluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorophenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorophenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc(F)c2)nn1.
What is the InChIKey of ethyl 1-(3-fluorophenyl)triazole-4-carboxylate?
The InChIKey is AGYBHFQBPFJHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-2-17-11(16)10-7-15(14-13-10)9-5-3-4-8(12)6-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(3-fluorophenyl)triazole-4-carboxylate?
ethyl 1-(3-fluorophenyl)triazole-4-carboxylate has a molecular weight of 235.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 22425362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).