5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile

C18H24N4 — CID 82204314

IUPAC5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(Cn2nnc(C#N)c2C(C)(C)C)cc1
InChIInChI=1S/C18H24N4/c1-17(2,3)14-9-7-13(8-10-14)12-22-16(18(4,5)6)15(11-19)20-21-22/h7-10H,12H2,1-6H3
InChIKeyAGGZOLDWKYOTAU-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.79
Rot. Bonds2

About 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile

5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile (PubChem CID 82204314) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
PubChem CID82204314
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(Cn2nnc(C#N)c2C(C)(C)C)cc1
InChIInChI=1S/C18H24N4/c1-17(2,3)14-9-7-13(8-10-14)12-22-16(18(4,5)6)15(11-19)20-21-22/h7-10H,12H2,1-6H3
InChIKeyAGGZOLDWKYOTAU-UHFFFAOYSA-N
XLogP3.79
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile 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-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile (CID 82204314) is 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile is CC(C)(C)c1ccc(Cn2nnc(C#N)c2C(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile?
The InChIKey is AGGZOLDWKYOTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-17(2,3)14-9-7-13(8-10-14)12-22-16(18(4,5)6)15(11-19)20-21-22/h7-10H,12H2,1-6H3.
What are the key properties of 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile?
5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile has a molecular weight of 296.42 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82204314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).