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

C15H16FN5O — CID 50972066

IUPAC4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESCC(c1n[nH]c(=O)n1CCc1ccccc1F)n1cccn1
InChIInChI=1S/C15H16FN5O/c1-11(21-9-4-8-17-21)14-18-19-15(22)20(14)10-7-12-5-2-3-6-13(12)16/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)
InChIKeyGLQRGNMTDPRGET-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.76
Rot. Bonds5

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

4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50972066) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
PubChem CID50972066
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESCC(c1n[nH]c(=O)n1CCc1ccccc1F)n1cccn1
InChIInChI=1S/C15H16FN5O/c1-11(21-9-4-8-17-21)14-18-19-15(22)20(14)10-7-12-5-2-3-6-13(12)16/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)
InChIKeyGLQRGNMTDPRGET-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155534967
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CID 54583961
1-[2-[(4-Fluorophenyl)methyl-methylamino]ethyl]-3-(1-methylpyrazol-4-yl)urea
CID 71863049
1-[2-[(4-Fluorophenyl)methyl-methylamino]ethyl]-3-(1-methylpyrazol-3-yl)urea
CID 71978948
1-[1-(2-Fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 47164271
4-[(1R)-1-(4-fluorophenyl)ethyl]-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50953265
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50954956
4-[2-(2-fluorophenyl)ethyl]-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50961066
4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
CID 50962280
5-(1-ethyl-1H-pyrazol-3-yl)-4-(2-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50965821
5-(1-ethyl-1H-pyrazol-3-yl)-4-[2-(2-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50978398

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (CID 50972066) is 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is CC(c1n[nH]c(=O)n1CCc1ccccc1F)n1cccn1.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GLQRGNMTDPRGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-11(21-9-4-8-17-21)14-18-19-15(22)20(14)10-7-12-5-2-3-6-13(12)16/h2-6,8-9,11H,7,10H2,1H3,(H,19,22).
What are the key properties of 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 301.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethyl]-3-(1-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50972066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).