4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one

C16H15FN4O — CID 141416377

IUPAC4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1ncn(-c2ccc(-c3cccnc3)cc2F)c1=O
InChIInChI=1S/C16H15FN4O/c1-11(2)21-16(22)20(10-19-21)15-6-5-12(8-14(15)17)13-4-3-7-18-9-13/h3-11H,1-2H3
InChIKeyVQUMPYLLWVOMOH-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.82
Rot. Bonds3

About 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one

4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 141416377) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID141416377
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1ncn(-c2ccc(-c3cccnc3)cc2F)c1=O
InChIInChI=1S/C16H15FN4O/c1-11(2)21-16(22)20(10-19-21)15-6-5-12(8-14(15)17)13-4-3-7-18-9-13/h3-11H,1-2H3
InChIKeyVQUMPYLLWVOMOH-UHFFFAOYSA-N
XLogP2.82
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluoro-3-propan-2-ylphenyl)pyridine
CID 83381583
N,N-diethyl-2-[4-(2-fluoro-4-pyridin-3-ylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42643943
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
3-(4-bromo-3,5-difluorophenyl)pyridine
CID 164533968
1-(2-fluorophenyl)-8-pyridin-3-ylimidazo[4,5-c]quinoline
CID 158039592
2,4-dimethyl-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 126953697
N-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]ethanamine
CID 54911873
2-(2-fluoro-5-pyridin-3-ylphenyl)acetic acid
CID 46315790
2-fluoro-5-pyridin-3-ylbenzoyl chloride
CID 46315592
N-(2-fluoro-4-pyridin-3-ylphenyl)-3,4,5-trimethoxybenzamide
CID 102340685
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride
CID 139511102

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one (CID 141416377) is 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1ncn(-c2ccc(-c3cccnc3)cc2F)c1=O.
What is the InChIKey of 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is VQUMPYLLWVOMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-11(2)21-16(22)20(10-19-21)15-6-5-12(8-14(15)17)13-4-3-7-18-9-13/h3-11H,1-2H3.
What are the key properties of 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one?
4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 298.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-pyridin-3-ylphenyl)-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 141416377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).