ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

C12H12FN3O2 — CID 63381683

IUPACethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H12FN3O2/c1-2-18-12(17)11-14-10(15-16-11)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyGAQGMQFGCNUHDV-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.71
Rot. Bonds4

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

ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63381683) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID63381683
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H12FN3O2/c1-2-18-12(17)11-14-10(15-16-11)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyGAQGMQFGCNUHDV-UHFFFAOYSA-N
XLogP1.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (CID 63381683) is ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is GAQGMQFGCNUHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-2-18-12(17)11-14-10(15-16-11)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).