3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H20N4O4S — CID 3163918

IUPAC3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(-c4ccc(OC)c(OC)c4)nnc3s2)cc1OC
InChIInChI=1S/C20H20N4O4S/c1-25-14-7-5-12(9-16(14)27-3)10-18-23-24-19(21-22-20(24)29-18)13-6-8-15(26-2)17(11-13)28-4/h5-9,11H,10H2,1-4H3
InChIKeyDTYDURZVUALQBQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.48
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3163918) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3163918
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(-c4ccc(OC)c(OC)c4)nnc3s2)cc1OC
InChIInChI=1S/C20H20N4O4S/c1-25-14-7-5-12(9-16(14)27-3)10-18-23-24-19(21-22-20(24)29-18)13-6-8-15(26-2)17(11-13)28-4/h5-9,11H,10H2,1-4H3
InChIKeyDTYDURZVUALQBQ-UHFFFAOYSA-N
XLogP3.48
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338183
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895078
6-benzyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666496
3-(3,4-dimethoxyphenyl)-6-[(3,5-dimethylpyrazol-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45493193
6-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985748
3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493825
6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985692
4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 35074450
6-benzyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234092
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide
CID 22517840
6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 176898539

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3163918) is 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nn3c(-c4ccc(OC)c(OC)c4)nnc3s2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DTYDURZVUALQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-25-14-7-5-12(9-16(14)27-3)10-18-23-24-19(21-22-20(24)29-18)13-6-8-15(26-2)17(11-13)28-4/h5-9,11H,10H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 412.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3163918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).