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

C15H13FN6S — CID 46949650

IUPAC6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)cc1-c1nn2c(Cc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C15H13FN6S/c1-9-12(8-21(2)19-9)14-20-22-13(17-18-15(22)23-14)7-10-3-5-11(16)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyOARZWUXOKUOUGG-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.62
Rot. Bonds3

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

6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46949650) has the molecular formula C15H13FN6S and a molecular weight of 328.38 g/mol. Its IUPAC name is 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46949650
Molecular FormulaC15H13FN6S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)cc1-c1nn2c(Cc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C15H13FN6S/c1-9-12(8-21(2)19-9)14-20-22-13(17-18-15(22)23-14)7-10-3-5-11(16)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyOARZWUXOKUOUGG-UHFFFAOYSA-N
XLogP2.62
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-Phenyl-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932337
6-(4-Methylphenyl)-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936793
6-(3-Methylphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936863
6-(2-Methylphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937750
6-Benzyl-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234087
6-(2-Bromophenyl)-3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17593912
6-(2-Phenylethyl)-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234088
2-Methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 3000039
2-Pentyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 15653274
6-[6-(1-Methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethyl]-quinoline
CID 25144777
6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46196592
6-(1-methylpyrazol-4-yl)-3-[(1R)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 49787164

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46949650) is 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn(C)cc1-c1nn2c(Cc3ccc(F)cc3)nnc2s1.
What is the InChIKey of 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OARZWUXOKUOUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6S/c1-9-12(8-21(2)19-9)14-20-22-13(17-18-15(22)23-14)7-10-3-5-11(16)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 328.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46949650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).