6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C22H21N5S — CID 91675222

IUPAC6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(C4=CCN(Cc5ccccc5)CC4)nn23)cc1
InChIInChI=1S/C22H21N5S/c1-16-7-9-18(10-8-16)20-23-24-22-27(20)25-21(28-22)19-11-13-26(14-12-19)15-17-5-3-2-4-6-17/h2-11H,12-15H2,1H3
InChIKeyRHMDMWLLRIGQOZ-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.45
Rot. Bonds4

About 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91675222) has the molecular formula C22H21N5S and a molecular weight of 387.51 g/mol. Its IUPAC name is 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91675222
Molecular FormulaC22H21N5S
Molecular Weight387.51 g/mol
Exact Mass387.15
IUPAC Name6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(C4=CCN(Cc5ccccc5)CC4)nn23)cc1
InChIInChI=1S/C22H21N5S/c1-16-7-9-18(10-8-16)20-23-24-22-27(20)25-21(28-22)19-11-13-26(14-12-19)15-17-5-3-2-4-6-17/h2-11H,12-15H2,1H3
InChIKeyRHMDMWLLRIGQOZ-UHFFFAOYSA-N
XLogP4.45
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91675222) is 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(C4=CCN(Cc5ccccc5)CC4)nn23)cc1.
What is the InChIKey of 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RHMDMWLLRIGQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S/c1-16-7-9-18(10-8-16)20-23-24-22-27(20)25-21(28-22)19-11-13-26(14-12-19)15-17-5-3-2-4-6-17/h2-11H,12-15H2,1H3.
What are the key properties of 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 387.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91675222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).