3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile

C23H22N6O — CID 50955284

IUPAC3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile
SMILESCOCCn1cnnc1CCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1
InChIInChI=1S/C23H22N6O/c1-30-13-12-28-17-26-27-21(28)10-11-29-16-25-22(19-7-3-2-4-8-19)23(29)20-9-5-6-18(14-20)15-24/h2-9,14,16-17H,10-13H2,1H3
InChIKeySREUDSMMJZKXEA-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.57
Rot. Bonds8

About 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile

3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile (PubChem CID 50955284) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile
PubChem CID50955284
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile
SMILESCOCCn1cnnc1CCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1
InChIInChI=1S/C23H22N6O/c1-30-13-12-28-17-26-27-21(28)10-11-29-16-25-22(19-7-3-2-4-8-19)23(29)20-9-5-6-18(14-20)15-24/h2-9,14,16-17H,10-13H2,1H3
InChIKeySREUDSMMJZKXEA-UHFFFAOYSA-N
XLogP3.57
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-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 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile?
The IUPAC name of 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile (CID 50955284) is 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile?
The canonical SMILES for 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile is COCCn1cnnc1CCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1.
What is the InChIKey of 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile?
The InChIKey is SREUDSMMJZKXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-30-13-12-28-17-26-27-21(28)10-11-29-16-25-22(19-7-3-2-4-8-19)23(29)20-9-5-6-18(14-20)15-24/h2-9,14,16-17H,10-13H2,1H3.
What are the key properties of 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile?
3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-phenylimidazol-4-yl]benzonitrile is sourced from PubChem (CID 50955284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).