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

C19H14N4O2S — CID 97465939

IUPAC3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@H](Oc1ccccc1)c1nn2c(-c3cc4ccccc4o3)nnc2s1
InChIInChI=1S/C19H14N4O2S/c1-12(24-14-8-3-2-4-9-14)18-22-23-17(20-21-19(23)26-18)16-11-13-7-5-6-10-15(13)25-16/h2-12H,1H3/t12-/m0/s1
InChIKeyOFQBXUBLFMSDNN-LBPRGKRZSA-N
MW362.41 g/mol
LogP4.74
Rot. Bonds4

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

3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 97465939) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID97465939
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@H](Oc1ccccc1)c1nn2c(-c3cc4ccccc4o3)nnc2s1
InChIInChI=1S/C19H14N4O2S/c1-12(24-14-8-3-2-4-9-14)18-22-23-17(20-21-19(23)26-18)16-11-13-7-5-6-10-15(13)25-16/h2-12H,1H3/t12-/m0/s1
InChIKeyOFQBXUBLFMSDNN-LBPRGKRZSA-N
XLogP4.74
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-6-(1-phenoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840644
3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 40976044
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-(2,2-diphenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962931
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-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206649
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-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962956
3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206608
3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850612
3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95182742
6-(1-benzofuran-2-yl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163955

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 97465939) is 3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C[C@H](Oc1ccccc1)c1nn2c(-c3cc4ccccc4o3)nnc2s1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OFQBXUBLFMSDNN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-12(24-14-8-3-2-4-9-14)18-22-23-17(20-21-19(23)26-18)16-11-13-7-5-6-10-15(13)25-16/h2-12H,1H3/t12-/m0/s1.
What are the key properties of 3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 362.41 g/mol, XLogP of 4.74, 4 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-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 97465939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).