3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C18H12F2N8S — CID 70649078

IUPAC3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESC=Cn1cc(Nc2nn3c(C(F)(F)c4ccc5ncccc5c4)nnc3s2)cn1
InChIInChI=1S/C18H12F2N8S/c1-2-27-10-13(9-22-27)23-16-26-28-15(24-25-17(28)29-16)18(19,20)12-5-6-14-11(8-12)4-3-7-21-14/h2-10H,1H2,(H,23,26)
InChIKeyROAVXONIENYJHJ-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.91
Rot. Bonds5

About 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 70649078) has the molecular formula C18H12F2N8S and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID70649078
Molecular FormulaC18H12F2N8S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESC=Cn1cc(Nc2nn3c(C(F)(F)c4ccc5ncccc5c4)nnc3s2)cn1
InChIInChI=1S/C18H12F2N8S/c1-2-27-10-13(9-22-27)23-16-26-28-15(24-25-17(28)29-16)18(19,20)12-5-6-14-11(8-12)4-3-7-21-14/h2-10H,1H2,(H,23,26)
InChIKeyROAVXONIENYJHJ-UHFFFAOYSA-N
XLogP3.91
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 70649078) is 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is C=Cn1cc(Nc2nn3c(C(F)(F)c4ccc5ncccc5c4)nnc3s2)cn1.
What is the InChIKey of 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is ROAVXONIENYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N8S/c1-2-27-10-13(9-22-27)23-16-26-28-15(24-25-17(28)29-16)18(19,20)12-5-6-14-11(8-12)4-3-7-21-14/h2-10H,1H2,(H,23,26).
What are the key properties of 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 410.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(quinolin-6-yl)methyl]-N-(1-ethenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 70649078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).