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

C14H10F2N6S — CID 45491423

IUPAC3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nn3c(-c4cc(F)ccc4F)nnc3s2)n(C)n1
InChIInChI=1S/C14H10F2N6S/c1-7-5-11(21(2)19-7)13-20-22-12(17-18-14(22)23-13)9-6-8(15)3-4-10(9)16/h3-6H,1-2H3
InChIKeyVSVIERVCHKLXHM-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.84
Rot. Bonds2

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

3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 45491423) has the molecular formula C14H10F2N6S and a molecular weight of 332.34 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID45491423
Molecular FormulaC14H10F2N6S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Name3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nn3c(-c4cc(F)ccc4F)nnc3s2)n(C)n1
InChIInChI=1S/C14H10F2N6S/c1-7-5-11(21(2)19-7)13-20-22-12(17-18-14(22)23-13)9-6-8(15)3-4-10(9)16/h3-6H,1-2H3
InChIKeyVSVIERVCHKLXHM-UHFFFAOYSA-N
XLogP2.84
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 45491423) is 3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(-c2nn3c(-c4cc(F)ccc4F)nnc3s2)n(C)n1.
What is the InChIKey of 3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VSVIERVCHKLXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N6S/c1-7-5-11(21(2)19-7)13-20-22-12(17-18-14(22)23-13)9-6-8(15)3-4-10(9)16/h3-6H,1-2H3.
What are the key properties of 3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,5-difluorophenyl)-6-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 332.34 g/mol, XLogP of 2.84, 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-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 45491423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).