6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H13FN6S — CID 46949651

IUPAC6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nn3c(Cc4ccc(F)cc4)nnc3s2)cnn1C
InChIInChI=1S/C15H13FN6S/c1-9-12(8-17-21(9)2)14-20-22-13(18-19-15(22)23-14)7-10-3-5-11(16)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyYMQJSAVUZJIBLF-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.62
Rot. Bonds3

About 6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46949651) has the molecular formula C15H13FN6S and a molecular weight of 328.38 g/mol. Its IUPAC name is 6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46949651
Molecular FormulaC15H13FN6S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nn3c(Cc4ccc(F)cc4)nnc3s2)cnn1C
InChIInChI=1S/C15H13FN6S/c1-9-12(8-17-21(9)2)14-20-22-13(18-19-15(22)23-14)7-10-3-5-11(16)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyYMQJSAVUZJIBLF-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-(2-Methylphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937750
6-(2-Bromophenyl)-3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17593912
6-[6-(1-Methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethyl]-quinoline
CID 25144777
2-Ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 761213
3-Benzyl-6-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848721
1-methyl-5-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-3-phenyl-1H-thieno[2,3-c]pyrazole
CID 1484449
6-(3-Fluorophenyl)-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16764758
6-(4-Fluorophenyl)-3-pyridin-2-yl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16764760
4-(4-fluorophenyl)-2-[4-(2H-tetrazol-5-yl)pyrazol-1-yl]-1,3-thiazole
CID 122189482
3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665709

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46949651) is 6-(1,5-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-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nn3c(Cc4ccc(F)cc4)nnc3s2)cnn1C.
What is the InChIKey of 6-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YMQJSAVUZJIBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6S/c1-9-12(8-17-21(9)2)14-20-22-13(18-19-15(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-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,5-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-(1,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46949651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).