5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one

C18H17FN4O — CID 135658647

IUPAC5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccc(F)cc2)nn1C/C=C/c1ccccc1
InChIInChI=1S/C18H17FN4O/c19-15-8-10-16(11-9-15)20-13-17-21-18(24)23(22-17)12-4-7-14-5-2-1-3-6-14/h1-11,20H,12-13H2,(H,21,22,24)/b7-4+
InChIKeyFMIZRGMDJUMSLC-QPJJXVBHSA-N
MW324.36 g/mol
LogP3.04
Rot. Bonds6

About 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one

5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one (PubChem CID 135658647) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one
PubChem CID135658647
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccc(F)cc2)nn1C/C=C/c1ccccc1
InChIInChI=1S/C18H17FN4O/c19-15-8-10-16(11-9-15)20-13-17-21-18(24)23(22-17)12-4-7-14-5-2-1-3-6-14/h1-11,20H,12-13H2,(H,21,22,24)/b7-4+
InChIKeyFMIZRGMDJUMSLC-QPJJXVBHSA-N
XLogP3.04
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
CID 135658227
5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one
CID 135658427
2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
CID 135636883
5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 135632315
1-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847039
5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658218
4-fluoro-N-[2-(3-phenylprop-2-enoxy)ethyl]aniline
CID 76946670
N-(4-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 6470321
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid
CID 82293348
2-[(E)-3-phenylprop-2-enyl]-6-thiophen-2-ylpyridazin-3-one
CID 51044961
3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135656156

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one (CID 135658647) is 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(CNc2ccc(F)cc2)nn1C/C=C/c1ccccc1.
What is the InChIKey of 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one?
The InChIKey is FMIZRGMDJUMSLC-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-15-8-10-16(11-9-15)20-13-17-21-18(24)23(22-17)12-4-7-14-5-2-1-3-6-14/h1-11,20H,12-13H2,(H,21,22,24)/b7-4+.
What are the key properties of 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one?
5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one has a molecular weight of 324.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).