6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H17N7OS — CID 10501346

IUPAC6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(-c4nnn(-c5ccc(C)cc5)c4C)nnc3s2)c1
InChIInChI=1S/C20H17N7OS/c1-12-7-9-15(10-8-12)26-13(2)17(21-25-26)18-22-23-20-27(18)24-19(29-20)14-5-4-6-16(11-14)28-3/h4-11H,1-3H3
InChIKeyXHJRSSXLRMONSG-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.73
Rot. Bonds4

About 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 10501346) has the molecular formula C20H17N7OS and a molecular weight of 403.47 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID10501346
Molecular FormulaC20H17N7OS
Molecular Weight403.47 g/mol
Exact Mass403.12
IUPAC Name6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(-c4nnn(-c5ccc(C)cc5)c4C)nnc3s2)c1
InChIInChI=1S/C20H17N7OS/c1-12-7-9-15(10-8-12)26-13(2)17(21-25-26)18-22-23-20-27(18)24-19(29-20)14-5-4-6-16(11-14)28-3/h4-11H,1-3H3
InChIKeyXHJRSSXLRMONSG-UHFFFAOYSA-N
XLogP3.73
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10764771
6-(3-bromophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840636
3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 24824887
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 57396508
6-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5311864
6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10741695
3,5-bis(3-methoxyphenyl)-4-methyl-1-(4-methylphenyl)pyrazole
CID 19587307
[2-(3-methoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 82219724
2-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]acetic acid
CID 82047774
6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3333072
2-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 90359967
3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 938376

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 10501346) is 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(-c2nn3c(-c4nnn(-c5ccc(C)cc5)c4C)nnc3s2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XHJRSSXLRMONSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7OS/c1-12-7-9-15(10-8-12)26-13(2)17(21-25-26)18-22-23-20-27(18)24-19(29-20)14-5-4-6-16(11-14)28-3/h4-11H,1-3H3.
What are the key properties of 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 403.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 10501346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).