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

C14H11FN6S — CID 46949329

IUPAC6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)cc1-c1nn2c(-c3ccccc3F)nnc2s1
InChIInChI=1S/C14H11FN6S/c1-8-10(7-20(2)18-8)13-19-21-12(16-17-14(21)22-13)9-5-3-4-6-11(9)15/h3-7H,1-2H3
InChIKeyCLRCFYLMVMAZSO-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.70
Rot. Bonds2

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

6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46949329) has the molecular formula C14H11FN6S and a molecular weight of 314.35 g/mol. Its IUPAC name is 6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46949329
Molecular FormulaC14H11FN6S
Molecular Weight314.35 g/mol
Exact Mass314.07
IUPAC Name6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)cc1-c1nn2c(-c3ccccc3F)nnc2s1
InChIInChI=1S/C14H11FN6S/c1-8-10(7-20(2)18-8)13-19-21-12(16-17-14(21)22-13)9-5-3-4-6-11(9)15/h3-7H,1-2H3
InChIKeyCLRCFYLMVMAZSO-UHFFFAOYSA-N
XLogP2.70
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46949329) is 6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn(C)cc1-c1nn2c(-c3ccccc3F)nnc2s1.
What is the InChIKey of 6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CLRCFYLMVMAZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6S/c1-8-10(7-20(2)18-8)13-19-21-12(16-17-14(21)22-13)9-5-3-4-6-11(9)15/h3-7H,1-2H3.
What are the key properties of 6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,3-dimethylpyrazol-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.35 g/mol, XLogP of 2.70, 2 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-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46949329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).