3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H12N6O2S — CID 42571421

IUPAC3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-n2cc(-c3nn4c(-c5ccc6c(c5)OCO6)nnc4s3)cn2)cc1
InChIInChI=1S/C19H12N6O2S/c1-2-4-14(5-3-1)24-10-13(9-20-24)18-23-25-17(21-22-19(25)28-18)12-6-7-15-16(8-12)27-11-26-15/h1-10H,11H2
InChIKeyJRBWVQCIYMGWCD-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.43
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 42571421) has the molecular formula C19H12N6O2S and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID42571421
Molecular FormulaC19H12N6O2S
Molecular Weight388.41 g/mol
Exact Mass388.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-n2cc(-c3nn4c(-c5ccc6c(c5)OCO6)nnc4s3)cn2)cc1
InChIInChI=1S/C19H12N6O2S/c1-2-4-14(5-3-1)24-10-13(9-20-24)18-23-25-17(21-22-19(25)28-18)12-6-7-15-16(8-12)27-11-26-15/h1-10H,11H2
InChIKeyJRBWVQCIYMGWCD-UHFFFAOYSA-N
XLogP3.43
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 42571421) is 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-n2cc(-c3nn4c(-c5ccc6c(c5)OCO6)nnc4s3)cn2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JRBWVQCIYMGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O2S/c1-2-4-14(5-3-1)24-10-13(9-20-24)18-23-25-17(21-22-19(25)28-18)12-6-7-15-16(8-12)27-11-26-15/h1-10H,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 388.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 42571421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).