3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H16N6S — CID 56871330

IUPAC3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(c1nn2c(Cc3ccccc3)nnc2s1)n1cccn1
InChIInChI=1S/C16H16N6S/c1-2-13(21-10-6-9-17-21)15-20-22-14(18-19-16(22)23-15)11-12-7-4-3-5-8-12/h3-10,13H,2,11H2,1H3
InChIKeyBILUJHMELDLWTB-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.97
Rot. Bonds5

About 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56871330) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56871330
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(c1nn2c(Cc3ccccc3)nnc2s1)n1cccn1
InChIInChI=1S/C16H16N6S/c1-2-13(21-10-6-9-17-21)15-20-22-14(18-19-16(22)23-15)11-12-7-4-3-5-8-12/h3-10,13H,2,11H2,1H3
InChIKeyBILUJHMELDLWTB-UHFFFAOYSA-N
XLogP2.97
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopentyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56863654
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-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850612
3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7314733
4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline
CID 96669147
3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985750
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56881068
N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 95118997
1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanol
CID 114356334
3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3882783

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56871330) is 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCC(c1nn2c(Cc3ccccc3)nnc2s1)n1cccn1.
What is the InChIKey of 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BILUJHMELDLWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-2-13(21-10-6-9-17-21)15-20-22-14(18-19-16(22)23-15)11-12-7-4-3-5-8-12/h3-10,13H,2,11H2,1H3.
What are the key properties of 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 324.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56871330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).