4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile

C21H14N4 — CID 102418496

IUPAC4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3cc(-c4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C21H14N4/c22-14-16-6-8-17(9-7-16)18-10-12-20(13-11-18)25-15-21(23-24-25)19-4-2-1-3-5-19/h1-13,15H
InChIKeyMFLPCWSUMBPSBY-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.47
Rot. Bonds3

About 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile

4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile (PubChem CID 102418496) has the molecular formula C21H14N4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
PubChem CID102418496
Molecular FormulaC21H14N4
Molecular Weight322.37 g/mol
Exact Mass322.12
IUPAC Name4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3cc(-c4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C21H14N4/c22-14-16-6-8-17(9-7-16)18-10-12-20(13-11-18)25-15-21(23-24-25)19-4-2-1-3-5-19/h1-13,15H
InChIKeyMFLPCWSUMBPSBY-UHFFFAOYSA-N
XLogP4.47
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
CID 134864603
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
[4-(4-phenyltriazol-1-yl)phenyl]borane
CID 143877764
3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
CID 44626496
4-(4-bromophenyl)-1-phenyltriazole
CID 58349860
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
[4-(4-phenyltriazol-1-yl)phenyl]methanediol
CID 140682391
pentafluoro-[4-(4-phenyltriazol-1-yl)phenyl]-λ6-sulfane
CID 102367699
3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile
CID 156834094
4-[4-(4-phenyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 162662895
4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole
CID 44521623
carbon dioxide;4-phenyl-1-(4-propan-2-ylphenyl)triazole
CID 157181337

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile (CID 102418496) is 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-n3cc(-c4ccccc4)nn3)cc2)cc1.
What is the InChIKey of 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile?
The InChIKey is MFLPCWSUMBPSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4/c22-14-16-6-8-17(9-7-16)18-10-12-20(13-11-18)25-15-21(23-24-25)19-4-2-1-3-5-19/h1-13,15H.
What are the key properties of 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile?
4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile is sourced from PubChem (CID 102418496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).