5-tert-butyl-4H-imidazole

C7H12N2 — CID 23573159

IUPAC5-tert-butyl-4H-imidazole
SMILESCC(C)(C)C1=NC=NC1
InChIInChI=1S/C7H12N2/c1-7(2,3)6-4-8-5-9-6/h5H,4H2,1-3H3
InChIKeyCXWIMRHCESMMAR-UHFFFAOYSA-N
MW124.19 g/mol
LogP1.52
Rot. Bonds

About 5-tert-butyl-4H-imidazole

5-tert-butyl-4H-imidazole (PubChem CID 23573159) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 5-tert-butyl-4H-imidazole.

Molecular Properties

Compound Name5-tert-butyl-4H-imidazole
PubChem CID23573159
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name5-tert-butyl-4H-imidazole
SMILESCC(C)(C)C1=NC=NC1
InChIInChI=1S/C7H12N2/c1-7(2,3)6-4-8-5-9-6/h5H,4H2,1-3H3
InChIKeyCXWIMRHCESMMAR-UHFFFAOYSA-N
XLogP1.52
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-4H-imidazole 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 5-tert-butyl-4H-imidazole?
The IUPAC name of 5-tert-butyl-4H-imidazole (CID 23573159) is 5-tert-butyl-4H-imidazole.
What is the SMILES notation for 5-tert-butyl-4H-imidazole?
The canonical SMILES for 5-tert-butyl-4H-imidazole is CC(C)(C)C1=NC=NC1.
What is the InChIKey of 5-tert-butyl-4H-imidazole?
The InChIKey is CXWIMRHCESMMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-7(2,3)6-4-8-5-9-6/h5H,4H2,1-3H3.
What are the key properties of 5-tert-butyl-4H-imidazole?
5-tert-butyl-4H-imidazole has a molecular weight of 124.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4H-imidazole is sourced from PubChem (CID 23573159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).