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

C17H14N4OS — CID 938376

IUPAC3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C17H14N4OS/c1-11-7-9-12(10-8-11)16-20-21-15(18-19-17(21)23-16)13-5-3-4-6-14(13)22-2/h3-10H,1-2H3
InChIKeyXHVQRCIOQARTPA-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.84
Rot. Bonds3

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

3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 938376) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID938376
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C17H14N4OS/c1-11-7-9-12(10-8-11)16-20-21-15(18-19-17(21)23-16)13-5-3-4-6-14(13)22-2/h3-10H,1-2H3
InChIKeyXHVQRCIOQARTPA-UHFFFAOYSA-N
XLogP3.84
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932926
3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11713145
3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
CID 94771493
6-benzyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234092
3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 933617
3-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2021657
3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 26434308
6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985640
3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663268
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 57396508
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 938376) is 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nnc2sc(-c3ccc(C)cc3)nn12.
What is the InChIKey of 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XHVQRCIOQARTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-11-7-9-12(10-8-11)16-20-21-15(18-19-17(21)23-16)13-5-3-4-6-14(13)22-2/h3-10H,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 322.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 938376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).