3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H8F2N6S — CID 46949634

IUPAC3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1cc(-c2nn3c(-c4cc(F)ccc4F)nnc3s2)cn1
InChIInChI=1S/C13H8F2N6S/c1-20-6-7(5-16-20)12-19-21-11(17-18-13(21)22-12)9-4-8(14)2-3-10(9)15/h2-6H,1H3
InChIKeyGNGPZOFOPFJVAB-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.53
Rot. Bonds2

About 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46949634) has the molecular formula C13H8F2N6S and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46949634
Molecular FormulaC13H8F2N6S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1cc(-c2nn3c(-c4cc(F)ccc4F)nnc3s2)cn1
InChIInChI=1S/C13H8F2N6S/c1-20-6-7(5-16-20)12-19-21-11(17-18-13(21)22-12)9-4-8(14)2-3-10(9)15/h2-6H,1H3
InChIKeyGNGPZOFOPFJVAB-UHFFFAOYSA-N
XLogP2.53
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-phenyl-3-(4-pyridinyl)-
CID 848663
3-Benzyl-6-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848721
3-Phenyl-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 973057
US11072617, Example 152M26
CID 138586136
6-(1-ethyl-3-propyl-1H-pyrazol-5-yl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850311
3-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-6-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 52944816
3-(3-Ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56692515
6-[(4-Fluorophenyl)methyl]-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 118715681
3-Ethyl-6-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole
CID 136224271
3-(2,5-difluorophenyl)-6-(1,3-dimethyl-1H-pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45491423
3-(3-fluorophenyl)-6-(3-methyl-1-propyl-1H-pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45493922
6-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-3-(4-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949630

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46949634) is 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cn1cc(-c2nn3c(-c4cc(F)ccc4F)nnc3s2)cn1.
What is the InChIKey of 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GNGPZOFOPFJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N6S/c1-20-6-7(5-16-20)12-19-21-11(17-18-13(21)22-12)9-4-8(14)2-3-10(9)15/h2-6H,1H3.
What are the key properties of 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 318.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46949634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).