4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile

C21H17N5 — CID 50952649

IUPAC4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccccc3)ncn2CCn2ccnc2)cc1
InChIInChI=1S/C21H17N5/c22-14-17-6-8-19(9-7-17)21-20(18-4-2-1-3-5-18)24-16-26(21)13-12-25-11-10-23-15-25/h1-11,15-16H,12-13H2
InChIKeyUJTYMFZMASERJT-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.99
Rot. Bonds5

About 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile

4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile (PubChem CID 50952649) has the molecular formula C21H17N5 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile
PubChem CID50952649
Molecular FormulaC21H17N5
Molecular Weight339.40 g/mol
Exact Mass339.15
IUPAC Name4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccccc3)ncn2CCn2ccnc2)cc1
InChIInChI=1S/C21H17N5/c22-14-17-6-8-19(9-7-17)21-20(18-4-2-1-3-5-18)24-16-26(21)13-12-25-11-10-23-15-25/h1-11,15-16H,12-13H2
InChIKeyUJTYMFZMASERJT-UHFFFAOYSA-N
XLogP3.99
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate
CID 50952859
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
4,5-diphenyl-1-propylimidazole
CID 14950648
6-(3-imidazol-1-ylpropylamino)pyridine-3-carbonitrile
CID 28880579
N-(2-imidazol-1-ylethoxy)aniline
CID 91383596
benzonitrile;4-(imidazol-1-ylamino)benzonitrile
CID 158279093
1-[[2-[(4,5-diphenylimidazol-1-yl)methyl]phenyl]methyl]-4,5-diphenylimidazole
CID 15794352
3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
CID 82796853
4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]pyridine
CID 50985644
4-[[4-(8-imidazol-1-yloctoxy)phenyl]diazenyl]benzonitrile
CID 101189546
N-(3-imidazol-1-ylpropyl)-4-phenylphthalazin-1-amine
CID 11438900
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile?
The IUPAC name of 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile (CID 50952649) is 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile is N#Cc1ccc(-c2c(-c3ccccc3)ncn2CCn2ccnc2)cc1.
What is the InChIKey of 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile?
The InChIKey is UJTYMFZMASERJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5/c22-14-17-6-8-19(9-7-17)21-20(18-4-2-1-3-5-18)24-16-26(21)13-12-25-11-10-23-15-25/h1-11,15-16H,12-13H2.
What are the key properties of 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile?
4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile has a molecular weight of 339.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]benzonitrile is sourced from PubChem (CID 50952649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).