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

C25H18N4OS — CID 91962931

IUPAC3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(C(Cc2nn3c(-c4cc5ccccc5o4)nnc3s2)c2ccccc2)cc1
InChIInChI=1S/C25H18N4OS/c1-3-9-17(10-4-1)20(18-11-5-2-6-12-18)16-23-28-29-24(26-27-25(29)31-23)22-15-19-13-7-8-14-21(19)30-22/h1-15,20H,16H2
InChIKeyPMNACXVZBFXJOZ-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.97
Rot. Bonds5

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

3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91962931) has the molecular formula C25H18N4OS and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91962931
Molecular FormulaC25H18N4OS
Molecular Weight422.51 g/mol
Exact Mass422.12
IUPAC Name3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(C(Cc2nn3c(-c4cc5ccccc5o4)nnc3s2)c2ccccc2)cc1
InChIInChI=1S/C25H18N4OS/c1-3-9-17(10-4-1)20(18-11-5-2-6-12-18)16-23-28-29-24(26-27-25(29)31-23)22-15-19-13-7-8-14-21(19)30-22/h1-15,20H,16H2
InChIKeyPMNACXVZBFXJOZ-UHFFFAOYSA-N
XLogP5.97
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466097
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-(1-benzofuran-2-yl)-6-[(2,4-dibromo-6-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962944
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-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206608
6-(2,2-diphenylethyl)-3-(2-methylimidazo[1,2-a]pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100828039
3-(1-benzofuran-2-yl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962895
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-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962968

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91962931) is 3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(C(Cc2nn3c(-c4cc5ccccc5o4)nnc3s2)c2ccccc2)cc1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PMNACXVZBFXJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4OS/c1-3-9-17(10-4-1)20(18-11-5-2-6-12-18)16-23-28-29-24(26-27-25(29)31-23)22-15-19-13-7-8-14-21(19)30-22/h1-15,20H,16H2.
What are the key properties of 3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 422.51 g/mol, XLogP of 5.97, 5 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-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91962931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).