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

C13H8ClFN6S — CID 51043793

IUPAC3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1nccc1-c1nn2c(-c3ccc(Cl)cc3F)nnc2s1
InChIInChI=1S/C13H8ClFN6S/c1-20-10(4-5-16-20)12-19-21-11(17-18-13(21)22-12)8-3-2-7(14)6-9(8)15/h2-6H,1H3
InChIKeyHHOCZGVUNJRRHD-UHFFFAOYSA-N
MW334.77 g/mol
LogP3.05
Rot. Bonds2

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

3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51043793) has the molecular formula C13H8ClFN6S and a molecular weight of 334.77 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51043793
Molecular FormulaC13H8ClFN6S
Molecular Weight334.77 g/mol
Exact Mass334.02
IUPAC Name3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1nccc1-c1nn2c(-c3ccc(Cl)cc3F)nnc2s1
InChIInChI=1S/C13H8ClFN6S/c1-20-10(4-5-16-20)12-19-21-11(17-18-13(21)22-12)8-3-2-7(14)6-9(8)15/h2-6H,1H3
InChIKeyHHOCZGVUNJRRHD-UHFFFAOYSA-N
XLogP3.05
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51043793) is 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cn1nccc1-c1nn2c(-c3ccc(Cl)cc3F)nnc2s1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HHOCZGVUNJRRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN6S/c1-20-10(4-5-16-20)12-19-21-11(17-18-13(21)22-12)8-3-2-7(14)6-9(8)15/h2-6H,1H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 334.77 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51043793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).