4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole

C20H21N3O2 — CID 156776460

IUPAC4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
SMILESCC(C)(C)c1ccc(-c2cn(-c3ccc4c(c3)OCCO4)nn2)cc1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)15-6-4-14(5-7-15)17-13-23(22-21-17)16-8-9-18-19(12-16)25-11-10-24-18/h4-9,12-13H,10-11H2,1-3H3
InChIKeyGEXIABHCVKKTJX-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.00
Rot. Bonds2

About 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole

4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole (PubChem CID 156776460) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
PubChem CID156776460
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
SMILESCC(C)(C)c1ccc(-c2cn(-c3ccc4c(c3)OCCO4)nn2)cc1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)15-6-4-14(5-7-15)17-13-23(22-21-17)16-8-9-18-19(12-16)25-11-10-24-18/h4-9,12-13H,10-11H2,1-3H3
InChIKeyGEXIABHCVKKTJX-UHFFFAOYSA-N
XLogP4.00
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole 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-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole?
The IUPAC name of 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole (CID 156776460) is 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole is CC(C)(C)c1ccc(-c2cn(-c3ccc4c(c3)OCCO4)nn2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole?
The InChIKey is GEXIABHCVKKTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-20(2,3)15-6-4-14(5-7-15)17-13-23(22-21-17)16-8-9-18-19(12-16)25-11-10-24-18/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole?
4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole has a molecular weight of 335.41 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole is sourced from PubChem (CID 156776460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).