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

C15H16FN5O — CID 50978398

IUPAC3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESCCn1ccc(-c2n[nH]c(=O)n2CCc2ccccc2F)n1
InChIInChI=1S/C15H16FN5O/c1-2-20-9-8-13(19-20)14-17-18-15(22)21(14)10-7-11-5-3-4-6-12(11)16/h3-6,8-9H,2,7,10H2,1H3,(H,18,22)
InChIKeyKAUGAFQREITLJG-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.84
Rot. Bonds5

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

3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 50978398) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
PubChem CID50978398
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESCCn1ccc(-c2n[nH]c(=O)n2CCc2ccccc2F)n1
InChIInChI=1S/C15H16FN5O/c1-2-20-9-8-13(19-20)14-17-18-15(22)21(14)10-7-11-5-3-4-6-12(11)16/h3-6,8-9H,2,7,10H2,1H3,(H,18,22)
InChIKeyKAUGAFQREITLJG-UHFFFAOYSA-N
XLogP1.84
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (CID 50978398) is 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is CCn1ccc(-c2n[nH]c(=O)n2CCc2ccccc2F)n1.
What is the InChIKey of 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KAUGAFQREITLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-2-20-9-8-13(19-20)14-17-18-15(22)21(14)10-7-11-5-3-4-6-12(11)16/h3-6,8-9H,2,7,10H2,1H3,(H,18,22).
What are the key properties of 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 301.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50978398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).