4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

C20H20N4 — CID 21332164

IUPAC4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
SMILESCC(C)(C)C(c1ccccc1)(c1ccc(C#N)cc1)n1cncn1
InChIInChI=1S/C20H20N4/c1-19(2,3)20(24-15-22-14-23-24,17-7-5-4-6-8-17)18-11-9-16(13-21)10-12-18/h4-12,14-15H,1-3H3
InChIKeyYYTGPTWISKTEJQ-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.99
Rot. Bonds3

About 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (PubChem CID 21332164) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
PubChem CID21332164
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
SMILESCC(C)(C)C(c1ccccc1)(c1ccc(C#N)cc1)n1cncn1
InChIInChI=1S/C20H20N4/c1-19(2,3)20(24-15-22-14-23-24,17-7-5-4-6-8-17)18-11-9-16(13-21)10-12-18/h4-12,14-15H,1-3H3
InChIKeyYYTGPTWISKTEJQ-UHFFFAOYSA-N
XLogP3.99
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile?
The IUPAC name of 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CID 21332164) is 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile.
What is the SMILES notation for 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile?
The canonical SMILES for 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile is CC(C)(C)C(c1ccccc1)(c1ccc(C#N)cc1)n1cncn1.
What is the InChIKey of 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile?
The InChIKey is YYTGPTWISKTEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-19(2,3)20(24-15-22-14-23-24,17-7-5-4-6-8-17)18-11-9-16(13-21)10-12-18/h4-12,14-15H,1-3H3.
What are the key properties of 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile?
4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile has a molecular weight of 316.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-1-phenyl-1-(1,2,4-triazol-1-yl)propyl]benzonitrile is sourced from PubChem (CID 21332164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).