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

C22H20N6O4S — CID 30374320

IUPAC6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2cc(-c3nn4c(-c5cc(OC)c(OC)c(OC)c5)nnc4s3)[nH]n2)cc1
InChIInChI=1S/C22H20N6O4S/c1-29-14-7-5-12(6-8-14)15-11-16(24-23-15)21-27-28-20(25-26-22(28)33-21)13-9-17(30-2)19(32-4)18(10-13)31-3/h5-11H,1-4H3,(H,23,24)
InChIKeyVIPQGWCYJWCOOD-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.94
Rot. Bonds7

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

6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30374320) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID30374320
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2cc(-c3nn4c(-c5cc(OC)c(OC)c(OC)c5)nnc4s3)[nH]n2)cc1
InChIInChI=1S/C22H20N6O4S/c1-29-14-7-5-12(6-8-14)15-11-16(24-23-15)21-27-28-20(25-26-22(28)33-21)13-9-17(30-2)19(32-4)18(10-13)31-3/h5-11H,1-4H3,(H,23,24)
InChIKeyVIPQGWCYJWCOOD-UHFFFAOYSA-N
XLogP3.94
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30374222
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
6-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665983
6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372277
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-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373904
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
6-(2,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840496
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-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932926

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 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) is 6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2cc(-c3nn4c(-c5cc(OC)c(OC)c(OC)c5)nnc4s3)[nH]n2)cc1.
What is the InChIKey of 6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VIPQGWCYJWCOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-29-14-7-5-12(6-8-14)15-11-16(24-23-15)21-27-28-20(25-26-22(28)33-21)13-9-17(30-2)19(32-4)18(10-13)31-3/h5-11H,1-4H3,(H,23,24).
What are the key properties of 6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 464.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30374320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).