4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile

C20H16F2N4O — CID 67799522

IUPAC4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile
SMILESC/C(=C\c1ccc(C#N)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F
InChIInChI=1S/C20H16F2N4O/c1-13(8-14-2-4-15(11-23)5-3-14)20(27,10-17-12-24-26-25-17)18-7-6-16(21)9-19(18)22/h2-9,12,27H,10H2,1H3,(H,24,25,26)/b13-8+
InChIKeyYFYFDHLHYOFQRO-MDWZMJQESA-N
MW366.37 g/mol
LogP3.49
Rot. Bonds5

About 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile

4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile (PubChem CID 67799522) has the molecular formula C20H16F2N4O and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile
PubChem CID67799522
Molecular FormulaC20H16F2N4O
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile
SMILESC/C(=C\c1ccc(C#N)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F
InChIInChI=1S/C20H16F2N4O/c1-13(8-14-2-4-15(11-23)5-3-14)20(27,10-17-12-24-26-25-17)18-7-6-16(21)9-19(18)22/h2-9,12,27H,10H2,1H3,(H,24,25,26)/b13-8+
InChIKeyYFYFDHLHYOFQRO-MDWZMJQESA-N
XLogP3.49
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile (CID 67799522) is 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile is C/C(=C\c1ccc(C#N)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F.
What is the InChIKey of 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile?
The InChIKey is YFYFDHLHYOFQRO-MDWZMJQESA-N. The full InChI is InChI=1S/C20H16F2N4O/c1-13(8-14-2-4-15(11-23)5-3-14)20(27,10-17-12-24-26-25-17)18-7-6-16(21)9-19(18)22/h2-9,12,27H,10H2,1H3,(H,24,25,26)/b13-8+.
What are the key properties of 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile?
4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile has a molecular weight of 366.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(2H-triazol-4-yl)but-1-enyl]benzonitrile is sourced from PubChem (CID 67799522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).