3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H9IN4OS — CID 91962895

IUPAC3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESIc1cccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c1
InChIInChI=1S/C17H9IN4OS/c18-12-6-3-5-11(8-12)16-21-22-15(19-20-17(22)24-16)14-9-10-4-1-2-7-13(10)23-14/h1-9H
InChIKeyPGHVOVJTIPETAE-UHFFFAOYSA-N
MW444.26 g/mol
LogP4.87
Rot. Bonds2

About 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91962895) has the molecular formula C17H9IN4OS and a molecular weight of 444.26 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91962895
Molecular FormulaC17H9IN4OS
Molecular Weight444.26 g/mol
Exact Mass443.95
IUPAC Name3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESIc1cccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c1
InChIInChI=1S/C17H9IN4OS/c18-12-6-3-5-11(8-12)16-21-22-15(19-20-17(22)24-16)14-9-10-4-1-2-7-13(10)23-14/h1-9H
InChIKeyPGHVOVJTIPETAE-UHFFFAOYSA-N
XLogP4.87
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962916
3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962968
3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206608
6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2227858
6-(1-benzofuran-2-yl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163955
3-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135636418
3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206629
6-(3-iodophenyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100827975
3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206649
3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962931
3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97465939
3-(1-benzofuran-2-yl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206637

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91962895) is 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Ic1cccc(-c2nn3c(-c4cc5ccccc5o4)nnc3s2)c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PGHVOVJTIPETAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9IN4OS/c18-12-6-3-5-11(8-12)16-21-22-15(19-20-17(22)24-16)14-9-10-4-1-2-7-13(10)23-14/h1-9H.
What are the key properties of 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 444.26 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91962895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).