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

C14H17N3O2 — CID 115394450

IUPAC4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1C1COc2ccccc2O1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)17-9-15-16-13(17)12-8-18-10-6-4-5-7-11(10)19-12/h4-7,9,12H,8H2,1-3H3
InChIKeyUNHBYPLYFYXCPY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.55
Rot. Bonds1

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

4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole (PubChem CID 115394450) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole
PubChem CID115394450
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1C1COc2ccccc2O1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)17-9-15-16-13(17)12-8-18-10-6-4-5-7-11(10)19-12/h4-7,9,12H,8H2,1-3H3
InChIKeyUNHBYPLYFYXCPY-UHFFFAOYSA-N
XLogP2.55
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(Z)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92973269
2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 31055616
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2974223
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7219641
potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate
CID 146020826
2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7860910
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 2998021
2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 114771029
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234074
3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313621
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840491

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole (CID 115394450) is 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole is CC(C)(C)n1cnnc1C1COc2ccccc2O1.
What is the InChIKey of 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole?
The InChIKey is UNHBYPLYFYXCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)17-9-15-16-13(17)12-8-18-10-6-4-5-7-11(10)19-12/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole?
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole has a molecular weight of 259.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole is sourced from PubChem (CID 115394450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).