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

C17H14N4OS — CID 662453

IUPAC6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)c1
InChIInChI=1S/C17H14N4OS/c1-11-5-3-6-12(9-11)15-18-19-17-21(15)20-16(23-17)13-7-4-8-14(10-13)22-2/h3-10H,1-2H3
InChIKeyVLHYGHWPJKQCGG-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.84
Rot. Bonds3

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

6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662453) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662453
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)c1
InChIInChI=1S/C17H14N4OS/c1-11-5-3-6-12(9-11)15-18-19-17-21(15)20-16(23-17)13-7-4-8-14(10-13)22-2/h3-10H,1-2H3
InChIKeyVLHYGHWPJKQCGG-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-Cyclohexyl-6-(3,4-dimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662408
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-((4-methoxyphenyl)methyl)-6-phenyl-
CID 2990078
3-(3-methoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4363048
3-(2-Methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663268
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
3-(3-Ethoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662465
6-Cyclohexyl-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662755
6-(3,4-Dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662820
3-(3-Ethoxyphenyl)-6-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662824
6-(4-Methoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662977

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662453) is 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VLHYGHWPJKQCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-11-5-3-6-12(9-11)15-18-19-17-21(15)20-16(23-17)13-7-4-8-14(10-13)22-2/h3-10H,1-2H3.
What are the key properties of 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-methoxyphenyl)-3-(3-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 6-(3-methoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).