3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H22N6S — CID 73259016

IUPAC3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)CC1CC(c2nn3c(Cc4ccccc4)nnc3s2)NN1
InChIInChI=1S/C17H22N6S/c1-11(2)8-13-10-14(19-18-13)16-22-23-15(20-21-17(23)24-16)9-12-6-4-3-5-7-12/h3-7,11,13-14,18-19H,8-10H2,1-2H3
InChIKeyRSXFOVGTCQQHBK-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.73
Rot. Bonds5

About 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 73259016) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID73259016
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)CC1CC(c2nn3c(Cc4ccccc4)nnc3s2)NN1
InChIInChI=1S/C17H22N6S/c1-11(2)8-13-10-14(19-18-13)16-22-23-15(20-21-17(23)24-16)9-12-6-4-3-5-7-12/h3-7,11,13-14,18-19H,8-10H2,1-2H3
InChIKeyRSXFOVGTCQQHBK-UHFFFAOYSA-N
XLogP2.73
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 75605359
6-(2-fluorophenyl)-3-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73402791
3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 178188761
6-(5-methylpyrazolidin-3-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 75263426
3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850612
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
3-benzyl-6-[1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56866497
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7314733
3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3882783
3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985750
3-[(2-chlorophenyl)methyl]-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56761241

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 73259016) is 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)CC1CC(c2nn3c(Cc4ccccc4)nnc3s2)NN1.
What is the InChIKey of 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RSXFOVGTCQQHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-11(2)8-13-10-14(19-18-13)16-22-23-15(20-21-17(23)24-16)9-12-6-4-3-5-7-12/h3-7,11,13-14,18-19H,8-10H2,1-2H3.
What are the key properties of 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 342.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 73259016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).