2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile

C24H15FN4 — CID 132528471

IUPAC2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile
SMILESCc1ccc(-c2cn(-c3ccc(C#Cc4ccc(C#N)c(F)c4)cc3)nn2)cc1
InChIInChI=1S/C24H15FN4/c1-17-2-9-20(10-3-17)24-16-29(28-27-24)22-12-7-18(8-13-22)4-5-19-6-11-21(15-26)23(25)14-19/h2-3,6-14,16H,1H3
InChIKeyIRGFNOPBTDCLJL-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.65
Rot. Bonds2

About 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile

2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile (PubChem CID 132528471) has the molecular formula C24H15FN4 and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile
PubChem CID132528471
Molecular FormulaC24H15FN4
Molecular Weight378.41 g/mol
Exact Mass378.13
IUPAC Name2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile
SMILESCc1ccc(-c2cn(-c3ccc(C#Cc4ccc(C#N)c(F)c4)cc3)nn2)cc1
InChIInChI=1S/C24H15FN4/c1-17-2-9-20(10-3-17)24-16-29(28-27-24)22-12-7-18(8-13-22)4-5-19-6-11-21(15-26)23(25)14-19/h2-3,6-14,16H,1H3
InChIKeyIRGFNOPBTDCLJL-UHFFFAOYSA-N
XLogP4.65
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]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 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile (CID 132528471) is 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile is Cc1ccc(-c2cn(-c3ccc(C#Cc4ccc(C#N)c(F)c4)cc3)nn2)cc1.
What is the InChIKey of 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile?
The InChIKey is IRGFNOPBTDCLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN4/c1-17-2-9-20(10-3-17)24-16-29(28-27-24)22-12-7-18(8-13-22)4-5-19-6-11-21(15-26)23(25)14-19/h2-3,6-14,16H,1H3.
What are the key properties of 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile?
2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile has a molecular weight of 378.41 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-[4-(4-methylphenyl)triazol-1-yl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 132528471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).