4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile

C21H18N6 — CID 50967109

IUPAC4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile
SMILESCc1cn(CCn2cnc(-c3ccccc3)c2-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
InChIKeyOAPIWVHFYSEARE-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.69
Rot. Bonds5

About 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile

4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile (PubChem CID 50967109) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile
PubChem CID50967109
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile
SMILESCc1cn(CCn2cnc(-c3ccccc3)c2-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
InChIKeyOAPIWVHFYSEARE-UHFFFAOYSA-N
XLogP3.69
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]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-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile (CID 50967109) is 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile is Cc1cn(CCn2cnc(-c3ccccc3)c2-c2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile?
The InChIKey is OAPIWVHFYSEARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3.
What are the key properties of 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile?
4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile has a molecular weight of 354.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile is sourced from PubChem (CID 50967109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).