1-(1,3-benzodioxol-5-yl)tetrazole

C8H6N4O2 — CID 2316696

IUPAC1-(1,3-benzodioxol-5-yl)tetrazole
SMILESc1cc2c(cc1-n1cnnn1)OCO2
InChIInChI=1S/C8H6N4O2/c1-2-7-8(14-5-13-7)3-6(1)12-4-9-10-11-12/h1-4H,5H2
InChIKeyGYJHORVHVFLLGL-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.39
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)tetrazole

1-(1,3-benzodioxol-5-yl)tetrazole (PubChem CID 2316696) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)tetrazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)tetrazole
PubChem CID2316696
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name1-(1,3-benzodioxol-5-yl)tetrazole
SMILESc1cc2c(cc1-n1cnnn1)OCO2
InChIInChI=1S/C8H6N4O2/c1-2-7-8(14-5-13-7)3-6(1)12-4-9-10-11-12/h1-4H,5H2
InChIKeyGYJHORVHVFLLGL-UHFFFAOYSA-N
XLogP0.39
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)tetrazole 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 1-(1,3-benzodioxol-5-yl)tetrazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)tetrazole (CID 2316696) is 1-(1,3-benzodioxol-5-yl)tetrazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)tetrazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)tetrazole is c1cc2c(cc1-n1cnnn1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)tetrazole?
The InChIKey is GYJHORVHVFLLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c1-2-7-8(14-5-13-7)3-6(1)12-4-9-10-11-12/h1-4H,5H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)tetrazole?
1-(1,3-benzodioxol-5-yl)tetrazole has a molecular weight of 190.16 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)tetrazole is sourced from PubChem (CID 2316696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).