4-tert-butyl-2-phenyltriazole

C12H15N3 — CID 58319534

IUPAC4-tert-butyl-2-phenyltriazole
SMILESCC(C)(C)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3/c1-12(2,3)11-9-13-15(14-11)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyIVLGCHIYQNPSJT-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.56
Rot. Bonds1

About 4-tert-butyl-2-phenyltriazole

4-tert-butyl-2-phenyltriazole (PubChem CID 58319534) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-tert-butyl-2-phenyltriazole.

Molecular Properties

Compound Name4-tert-butyl-2-phenyltriazole
PubChem CID58319534
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-tert-butyl-2-phenyltriazole
SMILESCC(C)(C)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3/c1-12(2,3)11-9-13-15(14-11)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyIVLGCHIYQNPSJT-UHFFFAOYSA-N
XLogP2.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-2-phenyltriazole 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 4-tert-butyl-2-phenyltriazole?
The IUPAC name of 4-tert-butyl-2-phenyltriazole (CID 58319534) is 4-tert-butyl-2-phenyltriazole.
What is the SMILES notation for 4-tert-butyl-2-phenyltriazole?
The canonical SMILES for 4-tert-butyl-2-phenyltriazole is CC(C)(C)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-tert-butyl-2-phenyltriazole?
The InChIKey is IVLGCHIYQNPSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-12(2,3)11-9-13-15(14-11)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of 4-tert-butyl-2-phenyltriazole?
4-tert-butyl-2-phenyltriazole has a molecular weight of 201.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-phenyltriazole is sourced from PubChem (CID 58319534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).