3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H16N4O3S — CID 661669

IUPAC3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(-c4ccccc4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)17-21-22-16(19-20-18(22)26-17)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyDTZSEUSDTQANJX-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.55
Rot. Bonds5

About 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 661669) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID661669
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(-c4ccccc4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)17-21-22-16(19-20-18(22)26-17)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyDTZSEUSDTQANJX-UHFFFAOYSA-N
XLogP3.55
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3,4-Dimethoxyphenyl)-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163969
3-(2,4-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 17757139
triazolothiadiazine, 8H
CID 17757154
6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662336
3-Cyclohexyl-6-(3,4-dimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662408
6-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3752163
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-((4-methoxyphenyl)methyl)-6-phenyl-
CID 2990078
triazolothiadiazine, 5H
CID 17757158
3-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3788138
6-Cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662261
3-(3-Methylphenyl)-6-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662306
3-(4-Ethoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662370

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 661669) is 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nn3c(-c4ccccc4)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DTZSEUSDTQANJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-23-13-9-12(10-14(24-2)15(13)25-3)17-21-22-16(19-20-18(22)26-17)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 368.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 661669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).