6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H11ClN4O2S — CID 4891332

IUPAC6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
InChIInChI=1S/C17H11ClN4O2S/c18-11-5-3-4-10(8-11)16-21-22-15(19-20-17(22)25-16)14-9-23-12-6-1-2-7-13(12)24-14/h1-8,14H,9H2
InChIKeyBZYPPRPMMHZVDJ-UHFFFAOYSA-N
MW370.82 g/mol
LogP4.02
Rot. Bonds2

About 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4891332) has the molecular formula C17H11ClN4O2S and a molecular weight of 370.82 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4891332
Molecular FormulaC17H11ClN4O2S
Molecular Weight370.82 g/mol
Exact Mass370.03
IUPAC Name6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
InChIInChI=1S/C17H11ClN4O2S/c18-11-5-3-4-10(8-11)16-21-22-15(19-20-17(22)25-16)14-9-23-12-6-1-2-7-13(12)24-14/h1-8,14H,9H2
InChIKeyBZYPPRPMMHZVDJ-UHFFFAOYSA-N
XLogP4.02
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4891332) is 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1cccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1.
What is the InChIKey of 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BZYPPRPMMHZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2S/c18-11-5-3-4-10(8-11)16-21-22-15(19-20-17(22)25-16)14-9-23-12-6-1-2-7-13(12)24-14/h1-8,14H,9H2.
What are the key properties of 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 370.82 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4891332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).