4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one

C14H12FN3O2 — CID 50959259

IUPAC4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccco2)n1CCc1ccccc1F
InChIInChI=1S/C14H12FN3O2/c15-11-5-2-1-4-10(11)7-8-18-13(16-17-14(18)19)12-6-3-9-20-12/h1-6,9H,7-8H2,(H,17,19)
InChIKeyGTRQPRSZYFVTGU-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.21
Rot. Bonds4

About 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one

4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50959259) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID50959259
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccco2)n1CCc1ccccc1F
InChIInChI=1S/C14H12FN3O2/c15-11-5-2-1-4-10(11)7-8-18-13(16-17-14(18)19)12-6-3-9-20-12/h1-6,9H,7-8H2,(H,17,19)
InChIKeyGTRQPRSZYFVTGU-UHFFFAOYSA-N
XLogP2.21
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one (CID 50959259) is 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccco2)n1CCc1ccccc1F.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is GTRQPRSZYFVTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-11-5-2-1-4-10(11)7-8-18-13(16-17-14(18)19)12-6-3-9-20-12/h1-6,9H,7-8H2,(H,17,19).
What are the key properties of 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one?
4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 273.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50959259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).