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

C19H12N4OS — CID 86206649

IUPAC3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC(=C/c1nn2c(-c3cc4ccccc4o3)nnc2s1)\c1ccccc1
InChIInChI=1S/C19H12N4OS/c1-2-6-13(7-3-1)10-11-17-22-23-18(20-21-19(23)25-17)16-12-14-8-4-5-9-15(14)24-16/h1-12H/b11-10+
InChIKeyUSVJIURNCHZQLI-ZHACJKMWSA-N
MW344.40 g/mol
LogP4.77
Rot. Bonds3

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

3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 86206649) has the molecular formula C19H12N4OS and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID86206649
Molecular FormulaC19H12N4OS
Molecular Weight344.40 g/mol
Exact Mass344.07
IUPAC Name3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC(=C/c1nn2c(-c3cc4ccccc4o3)nnc2s1)\c1ccccc1
InChIInChI=1S/C19H12N4OS/c1-2-6-13(7-3-1)10-11-17-22-23-18(20-21-19(23)25-17)16-12-14-8-4-5-9-15(14)24-16/h1-12H/b11-10+
InChIKeyUSVJIURNCHZQLI-ZHACJKMWSA-N
XLogP4.77
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 86206649) is 3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C(=C/c1nn2c(-c3cc4ccccc4o3)nnc2s1)\c1ccccc1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is USVJIURNCHZQLI-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H12N4OS/c1-2-6-13(7-3-1)10-11-17-22-23-18(20-21-19(23)25-17)16-12-14-8-4-5-9-15(14)24-16/h1-12H/b11-10+.
What are the key properties of 3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 344.40 g/mol, XLogP of 4.77, 3 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-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 86206649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).