4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile

C19H15FN4 — CID 10829346

IUPAC4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C(=C\CCc2ccc(F)cc2)n2cncn2)cc1
InChIInChI=1S/C19H15FN4/c20-18-10-6-15(7-11-18)2-1-3-19(24-14-22-13-23-24)17-8-4-16(12-21)5-9-17/h3-11,13-14H,1-2H2/b19-3+
InChIKeyYYVLEXMHDNXBHZ-QBROUFQSSA-N
MW318.36 g/mol
LogP3.81
Rot. Bonds5

About 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile

4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile (PubChem CID 10829346) has the molecular formula C19H15FN4 and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile
PubChem CID10829346
Molecular FormulaC19H15FN4
Molecular Weight318.36 g/mol
Exact Mass318.13
IUPAC Name4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C(=C\CCc2ccc(F)cc2)n2cncn2)cc1
InChIInChI=1S/C19H15FN4/c20-18-10-6-15(7-11-18)2-1-3-19(24-14-22-13-23-24)17-8-4-16(12-21)5-9-17/h3-11,13-14H,1-2H2/b19-3+
InChIKeyYYVLEXMHDNXBHZ-QBROUFQSSA-N
XLogP3.81
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile (CID 10829346) is 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile is N#Cc1ccc(/C(=C\CCc2ccc(F)cc2)n2cncn2)cc1.
What is the InChIKey of 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile?
The InChIKey is YYVLEXMHDNXBHZ-QBROUFQSSA-N. The full InChI is InChI=1S/C19H15FN4/c20-18-10-6-15(7-11-18)2-1-3-19(24-14-22-13-23-24)17-8-4-16(12-21)5-9-17/h3-11,13-14H,1-2H2/b19-3+.
What are the key properties of 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile?
4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile has a molecular weight of 318.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile is sourced from PubChem (CID 10829346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).