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

C21H12N4OS — CID 91962916

IUPAC3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2cc(-c3nn4c(-c5cc6ccccc6o5)nnc4s3)ccc2c1
InChIInChI=1S/C21H12N4OS/c1-2-6-14-11-16(10-9-13(14)5-1)20-24-25-19(22-23-21(25)27-20)18-12-15-7-3-4-8-17(15)26-18/h1-12H
InChIKeyQBSJXMSMGBXJGT-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.42
Rot. Bonds2

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

3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91962916) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91962916
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2cc(-c3nn4c(-c5cc6ccccc6o5)nnc4s3)ccc2c1
InChIInChI=1S/C21H12N4OS/c1-2-6-14-11-16(10-9-13(14)5-1)20-24-25-19(22-23-21(25)27-20)18-12-15-7-3-4-8-17(15)26-18/h1-12H
InChIKeyQBSJXMSMGBXJGT-UHFFFAOYSA-N
XLogP5.42
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962895
3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206608
3-(1-benzofuran-2-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206629
3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963032
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
6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2227858
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-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206637
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91962916) is 3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc2cc(-c3nn4c(-c5cc6ccccc6o5)nnc4s3)ccc2c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QBSJXMSMGBXJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-2-6-14-11-16(10-9-13(14)5-1)20-24-25-19(22-23-21(25)27-20)18-12-15-7-3-4-8-17(15)26-18/h1-12H.
What are the key properties of 3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 368.42 g/mol, XLogP of 5.42, 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-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91962916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).