4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile

C18H13FN4 — CID 10662269

IUPAC4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C(=C\Cc2ccc(F)cc2)n2cncn2)cc1
InChIInChI=1S/C18H13FN4/c19-17-8-3-14(4-9-17)5-10-18(23-13-21-12-22-23)16-6-1-15(11-20)2-7-16/h1-4,6-10,12-13H,5H2/b18-10+
InChIKeyGSNCTVZHKAPYCM-VCHYOVAHSA-N
MW304.33 g/mol
LogP3.42
Rot. Bonds4

About 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile

4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile (PubChem CID 10662269) has the molecular formula C18H13FN4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile
PubChem CID10662269
Molecular FormulaC18H13FN4
Molecular Weight304.33 g/mol
Exact Mass304.11
IUPAC Name4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C(=C\Cc2ccc(F)cc2)n2cncn2)cc1
InChIInChI=1S/C18H13FN4/c19-17-8-3-14(4-9-17)5-10-18(23-13-21-12-22-23)16-6-1-15(11-20)2-7-16/h1-4,6-10,12-13H,5H2/b18-10+
InChIKeyGSNCTVZHKAPYCM-VCHYOVAHSA-N
XLogP3.42
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-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)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile (CID 10662269) is 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile is N#Cc1ccc(/C(=C\Cc2ccc(F)cc2)n2cncn2)cc1.
What is the InChIKey of 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile?
The InChIKey is GSNCTVZHKAPYCM-VCHYOVAHSA-N. The full InChI is InChI=1S/C18H13FN4/c19-17-8-3-14(4-9-17)5-10-18(23-13-21-12-22-23)16-6-1-15(11-20)2-7-16/h1-4,6-10,12-13H,5H2/b18-10+.
What are the key properties of 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile?
4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile has a molecular weight of 304.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 10662269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).