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

C13H8ClFN6S — CID 45492905

IUPAC3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nn3c(-c4ccc(Cl)cc4F)nnc3s2)n[nH]1
InChIInChI=1S/C13H8ClFN6S/c1-6-4-10(17-16-6)12-20-21-11(18-19-13(21)22-12)8-3-2-7(14)5-9(8)15/h2-5H,1H3,(H,16,17)
InChIKeyOMWIHKUVZKUIHE-UHFFFAOYSA-N
MW334.77 g/mol
LogP3.34
Rot. Bonds2

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

3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 45492905) has the molecular formula C13H8ClFN6S and a molecular weight of 334.77 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID45492905
Molecular FormulaC13H8ClFN6S
Molecular Weight334.77 g/mol
Exact Mass334.02
IUPAC Name3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nn3c(-c4ccc(Cl)cc4F)nnc3s2)n[nH]1
InChIInChI=1S/C13H8ClFN6S/c1-6-4-10(17-16-6)12-20-21-11(18-19-13(21)22-12)8-3-2-7(14)5-9(8)15/h2-5H,1H3,(H,16,17)
InChIKeyOMWIHKUVZKUIHE-UHFFFAOYSA-N
XLogP3.34
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 45492905) is 3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(-c2nn3c(-c4ccc(Cl)cc4F)nnc3s2)n[nH]1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OMWIHKUVZKUIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN6S/c1-6-4-10(17-16-6)12-20-21-11(18-19-13(21)22-12)8-3-2-7(14)5-9(8)15/h2-5H,1H3,(H,16,17).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 334.77 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 45492905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).