2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one

C20H16FN5O2S — CID 58247841

IUPAC2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one
SMILESO=C(CCc1cncs1)c1ccnc(-n2cnn(Cc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C20H16FN5O2S/c21-16-3-1-14(2-4-16)11-26-20(28)25(12-24-26)19-9-15(7-8-23-19)18(27)6-5-17-10-22-13-29-17/h1-4,7-10,12-13H,5-6,11H2
InChIKeyAAYVGUSYETYHAH-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.89
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one

2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 58247841) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one
PubChem CID58247841
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one
SMILESO=C(CCc1cncs1)c1ccnc(-n2cnn(Cc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C20H16FN5O2S/c21-16-3-1-14(2-4-16)11-26-20(28)25(12-24-26)19-9-15(7-8-23-19)18(27)6-5-17-10-22-13-29-17/h1-4,7-10,12-13H,5-6,11H2
InChIKeyAAYVGUSYETYHAH-UHFFFAOYSA-N
XLogP2.89
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 174663253
2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 58051049
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide
CID 59481294
1-[(4-fluorophenyl)methyl]-3-[4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)propanoyl]-2-pyridinyl]imidazolidin-2-one
CID 58247869
1-phenyl-3-(1,3-thiazol-5-yl)propan-1-one
CID 112641235
1-[(4-fluorophenyl)methyl]-3-[4-[3-(1-methylimidazol-4-yl)propanoyl]-2-pyridinyl]imidazolidin-2-one
CID 58247786
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 59481233
1-[4-[3-(3-bromo-1,2-oxazol-5-yl)propanoyl]-2-pyridinyl]-3-[(4-fluorophenyl)methyl]imidazolidin-2-one
CID 58247820
2-[5-[3-(4-fluorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 118126981
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 59481251
N-[(3,4-dichlorophenyl)methyl]-2-[4-(5-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 156798054
2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid
CID 69095648

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one (CID 58247841) is 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one is O=C(CCc1cncs1)c1ccnc(-n2cnn(Cc3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one?
The InChIKey is AAYVGUSYETYHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c21-16-3-1-14(2-4-16)11-26-20(28)25(12-24-26)19-9-15(7-8-23-19)18(27)6-5-17-10-22-13-29-17/h1-4,7-10,12-13H,5-6,11H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one?
2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 409.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 58247841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).