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

C26H15N5OS — CID 91962968

IUPAC3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2ccc3c(-c4nn5c(-c6cc7ccccc7o6)nnc5s4)cccc3n2)cc1
InChIInChI=1S/C26H15N5OS/c1-2-7-16(8-3-1)20-14-13-18-19(10-6-11-21(18)27-20)25-30-31-24(28-29-26(31)33-25)23-15-17-9-4-5-12-22(17)32-23/h1-15H
InChIKeyDRNRNBDKKQTBBS-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.48
Rot. Bonds3

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

3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91962968) has the molecular formula C26H15N5OS and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91962968
Molecular FormulaC26H15N5OS
Molecular Weight445.51 g/mol
Exact Mass445.10
IUPAC Name3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2ccc3c(-c4nn5c(-c6cc7ccccc7o6)nnc5s4)cccc3n2)cc1
InChIInChI=1S/C26H15N5OS/c1-2-7-16(8-3-1)20-14-13-18-19(10-6-11-21(18)27-20)25-30-31-24(28-29-26(31)33-25)23-15-17-9-4-5-12-22(17)32-23/h1-15H
InChIKeyDRNRNBDKKQTBBS-UHFFFAOYSA-N
XLogP6.48
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962916
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
3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962931
3-phenyl-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16765074
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-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97465939
3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871295

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91962968) is 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2ccc3c(-c4nn5c(-c6cc7ccccc7o6)nnc5s4)cccc3n2)cc1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DRNRNBDKKQTBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N5OS/c1-2-7-16(8-3-1)20-14-13-18-19(10-6-11-21(18)27-20)25-30-31-24(28-29-26(31)33-25)23-15-17-9-4-5-12-22(17)32-23/h1-15H.
What are the key properties of 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 445.51 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91962968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).