6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H16N6O2S — CID 30372277

IUPAC6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)c(OC)c1
InChIInChI=1S/C20H16N6O2S/c1-27-13-8-9-14(17(10-13)28-2)19-25-26-18(23-24-20(26)29-19)16-11-15(21-22-16)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22)
InChIKeyFOGDNWUCBAGNDF-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.93
Rot. Bonds5

About 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30372277) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID30372277
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)c(OC)c1
InChIInChI=1S/C20H16N6O2S/c1-27-13-8-9-14(17(10-13)28-2)19-25-26-18(23-24-20(26)29-19)16-11-15(21-22-16)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22)
InChIKeyFOGDNWUCBAGNDF-UHFFFAOYSA-N
XLogP3.93
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30374320
6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30374222
3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373904
3-(2,3-difluorophenyl)-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42569323
3-(3-phenyl-1H-pyrazol-5-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372291
3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372713
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 57396508
6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372248
6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30374465
3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932926
6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372402
3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 933617

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30372277) is 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cc(-c5ccccc5)n[nH]4)nnc3s2)c(OC)c1.
What is the InChIKey of 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FOGDNWUCBAGNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-27-13-8-9-14(17(10-13)28-2)19-25-26-18(23-24-20(26)29-19)16-11-15(21-22-16)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22).
What are the key properties of 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 404.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30372277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).