6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C21H22N6OS — CID 47001630

IUPAC6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(CN4CCN(c5ccccc5)CC4)nnc3s2)cc1
InChIInChI=1S/C21H22N6OS/c1-3-7-17(8-4-1)26-13-11-25(12-14-26)15-19-22-23-21-27(19)24-20(29-21)16-28-18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeySGOTZRIVKWDEQT-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.09
Rot. Bonds6

About 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 47001630) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID47001630
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nn3c(CN4CCN(c5ccccc5)CC4)nnc3s2)cc1
InChIInChI=1S/C21H22N6OS/c1-3-7-17(8-4-1)26-13-11-25(12-14-26)15-19-22-23-21-27(19)24-20(29-21)16-28-18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeySGOTZRIVKWDEQT-UHFFFAOYSA-N
XLogP3.09
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Phenoxymethyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662259
3-Cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71520820
3-Cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71520821
6-[(4-Methoxyphenoxy)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665713
3-(Benzotriazol-1-ylmethyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 667381
3-Ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 865869
3-Isopropylsulfanyl-5-phenoxymethyl-4-phenyl-4H-[1,2,4]triazole
CID 865870
3-(Phenoxymethyl)-4-phenyl-5-phenylsulfanyl-1,2,4-triazole
CID 71520920
3-(Phenoxymethyl)-7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 44567474
3-[(4-Fluorophenoxy)methyl]-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6471491
6-[(4-Fluorophenoxy)methyl]-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020914
4-[3-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 8034847

Frequently Asked Questions

What is the IUPAC name of 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 47001630) is 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(OCc2nn3c(CN4CCN(c5ccccc5)CC4)nnc3s2)cc1.
What is the InChIKey of 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SGOTZRIVKWDEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-3-7-17(8-4-1)26-13-11-25(12-14-26)15-19-22-23-21-27(19)24-20(29-21)16-28-18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 406.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethyl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 47001630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).