ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate

C11H10FN3O2 — CID 124506079

IUPACethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C11H10FN3O2/c1-2-17-11(16)8-3-4-10(9(12)5-8)15-7-13-6-14-15/h3-7H,2H2,1H3
InChIKeyRCEQTMAHRSLPDP-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.58
Rot. Bonds3

About ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate

ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 124506079) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID124506079
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Nameethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C11H10FN3O2/c1-2-17-11(16)8-3-4-10(9(12)5-8)15-7-13-6-14-15/h3-7H,2H2,1H3
InChIKeyRCEQTMAHRSLPDP-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate (CID 124506079) is ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is RCEQTMAHRSLPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-2-17-11(16)8-3-4-10(9(12)5-8)15-7-13-6-14-15/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate?
ethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate 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 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 124506079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).