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

C22H20ClN5S — CID 91675226

IUPAC6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc(-c2nnc3sc(C4=CCN(Cc5ccccc5Cl)CC4)nn23)c1
InChIInChI=1S/C22H20ClN5S/c1-15-5-4-7-17(13-15)20-24-25-22-28(20)26-21(29-22)16-9-11-27(12-10-16)14-18-6-2-3-8-19(18)23/h2-9,13H,10-12,14H2,1H3
InChIKeyWABVLFKMSCVVBF-UHFFFAOYSA-N
MW421.96 g/mol
LogP5.10
Rot. Bonds4

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

6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91675226) has the molecular formula C22H20ClN5S and a molecular weight of 421.96 g/mol. Its IUPAC name is 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91675226
Molecular FormulaC22H20ClN5S
Molecular Weight421.96 g/mol
Exact Mass421.11
IUPAC Name6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cccc(-c2nnc3sc(C4=CCN(Cc5ccccc5Cl)CC4)nn23)c1
InChIInChI=1S/C22H20ClN5S/c1-15-5-4-7-17(13-15)20-24-25-22-28(20)26-21(29-22)16-9-11-27(12-10-16)14-18-6-2-3-8-19(18)23/h2-9,13H,10-12,14H2,1H3
InChIKeyWABVLFKMSCVVBF-UHFFFAOYSA-N
XLogP5.10
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.96
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91675226) is 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cccc(-c2nnc3sc(C4=CCN(Cc5ccccc5Cl)CC4)nn23)c1.
What is the InChIKey of 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WABVLFKMSCVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5S/c1-15-5-4-7-17(13-15)20-24-25-22-28(20)26-21(29-22)16-9-11-27(12-10-16)14-18-6-2-3-8-19(18)23/h2-9,13H,10-12,14H2,1H3.
What are the key properties of 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 421.96 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91675226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).