5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen

C9H11N3O2 — CID 143271210

IUPAC5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen
SMILES[H][H].c1cc2c(cc1C1=NCNN1)OCO2
InChIInChI=1S/C9H9N3O2.H2/c1-2-7-8(14-5-13-7)3-6(1)9-10-4-11-12-9;/h1-3,11H,4-5H2,(H,10,12);1H
InChIKeySWPUZSQWZMJBAX-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.47
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen

5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen (PubChem CID 143271210) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen
PubChem CID143271210
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen
SMILES[H][H].c1cc2c(cc1C1=NCNN1)OCO2
InChIInChI=1S/C9H9N3O2.H2/c1-2-7-8(14-5-13-7)3-6(1)9-10-4-11-12-9;/h1-3,11H,4-5H2,(H,10,12);1H
InChIKeySWPUZSQWZMJBAX-UHFFFAOYSA-N
XLogP0.47
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
5-dibenzofuran-2-yl-2,3-dihydro-1H-1,2,4-triazole
CID 144548899
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049
2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
CID 2372912
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
6-(1,3-benzodioxol-5-yl)-7H-purine
CID 119064876

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen (CID 143271210) is 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen is [H][H].c1cc2c(cc1C1=NCNN1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen?
The InChIKey is SWPUZSQWZMJBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2.H2/c1-2-7-8(14-5-13-7)3-6(1)9-10-4-11-12-9;/h1-3,11H,4-5H2,(H,10,12);1H.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen?
5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen has a molecular weight of 193.21 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen is sourced from PubChem (CID 143271210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).