6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

C20H16F2N8 — CID 127045833

IUPAC6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESCCCn1cc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChIInChI=1S/C20H16F2N8/c1-2-8-29-12-14(10-25-29)17-11-24-19-27-26-18(30(19)28-17)20(21,22)15-5-6-16-13(9-15)4-3-7-23-16/h3-7,9-12H,2,8H2,1H3
InChIKeyTUHCLUVEAHXQCN-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.48
Rot. Bonds5

About 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 127045833) has the molecular formula C20H16F2N8 and a molecular weight of 406.40 g/mol. Its IUPAC name is 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PubChem CID127045833
Molecular FormulaC20H16F2N8
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESCCCn1cc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChIInChI=1S/C20H16F2N8/c1-2-8-29-12-14(10-25-29)17-11-24-19-27-26-18(30(19)28-17)20(21,22)15-5-6-16-13(9-15)4-3-7-23-16/h3-7,9-12H,2,8H2,1H3
InChIKeyTUHCLUVEAHXQCN-UHFFFAOYSA-N
XLogP3.48
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 127045833) is 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is CCCn1cc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1.
What is the InChIKey of 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The InChIKey is TUHCLUVEAHXQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N8/c1-2-8-29-12-14(10-25-29)17-11-24-19-27-26-18(30(19)28-17)20(21,22)15-5-6-16-13(9-15)4-3-7-23-16/h3-7,9-12H,2,8H2,1H3.
What are the key properties of 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline has a molecular weight of 406.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is sourced from PubChem (CID 127045833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).