6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H15N5S — CID 70677181

IUPAC6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)c(-c2nnc3sc(-c4cccnc4)nn23)c(C)c1
InChIInChI=1S/C17H15N5S/c1-10-7-11(2)14(12(3)8-10)15-19-20-17-22(15)21-16(23-17)13-5-4-6-18-9-13/h4-9H,1-3H3
InChIKeyLNNFVYJFUGWCSM-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.84
Rot. Bonds2

About 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 70677181) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID70677181
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)c(-c2nnc3sc(-c4cccnc4)nn23)c(C)c1
InChIInChI=1S/C17H15N5S/c1-10-7-11(2)14(12(3)8-10)15-19-20-17-22(15)21-16(23-17)13-5-4-6-18-9-13/h4-9H,1-3H3
InChIKeyLNNFVYJFUGWCSM-UHFFFAOYSA-N
XLogP3.84
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-dichlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45491583
3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848731
6-(4-chlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 935976
3,5-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,2-oxazole
CID 71708446
2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991433
6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 934396
3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 14416661
5-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)thiophen-2-amine
CID 114353053
6-(2,3-dimethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45494445
3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2988198
3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840504
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

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 70677181) is 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(C)c(-c2nnc3sc(-c4cccnc4)nn23)c(C)c1.
What is the InChIKey of 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LNNFVYJFUGWCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-10-7-11(2)14(12(3)8-10)15-19-20-17-22(15)21-16(23-17)13-5-4-6-18-9-13/h4-9H,1-3H3.
What are the key properties of 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 321.41 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-3-yl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 70677181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).