3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H14N4O2S — CID 7219641

IUPAC3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1-c1nn2c([C@@H]3COc4ccccc4O3)nnc2s1
InChIInChI=1S/C18H14N4O2S/c1-11-6-2-3-7-12(11)17-21-22-16(19-20-18(22)25-17)15-10-23-13-8-4-5-9-14(13)24-15/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyGIVIBXISRCOEJJ-HNNXBMFYSA-N
MW350.40 g/mol
LogP3.67
Rot. Bonds2

About 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7219641) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7219641
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1-c1nn2c([C@@H]3COc4ccccc4O3)nnc2s1
InChIInChI=1S/C18H14N4O2S/c1-11-6-2-3-7-12(11)17-21-22-16(19-20-18(22)25-17)15-10-23-13-8-4-5-9-14(13)24-15/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyGIVIBXISRCOEJJ-HNNXBMFYSA-N
XLogP3.67
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840491
6-(2-chlorophenyl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2031585
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234074
3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-methyl-1,2-oxazole
CID 42536282
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848755
6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4891332
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989968
6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159429
6-benzyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1250213
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2974223
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159424
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159465

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7219641) is 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1-c1nn2c([C@@H]3COc4ccccc4O3)nnc2s1.
What is the InChIKey of 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GIVIBXISRCOEJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-11-6-2-3-7-12(11)17-21-22-16(19-20-18(22)25-17)15-10-23-13-8-4-5-9-14(13)24-15/h2-9,15H,10H2,1H3/t15-/m0/s1.
What are the key properties of 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 350.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7219641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).