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

C18H12F2N8 — CID 57338725

IUPAC6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESCn1cc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChIInChI=1S/C18H12F2N8/c1-27-10-12(8-23-27)15-9-22-17-25-24-16(28(17)26-15)18(19,20)13-4-5-14-11(7-13)3-2-6-21-14/h2-10H,1H3
InChIKeyACOJXRCLGVKBMW-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.61
Rot. Bonds3

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

6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 57338725) has the molecular formula C18H12F2N8 and a molecular weight of 378.35 g/mol. Its IUPAC name is 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PubChem CID57338725
Molecular FormulaC18H12F2N8
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESCn1cc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChIInChI=1S/C18H12F2N8/c1-27-10-12(8-23-27)15-9-22-17-25-24-16(28(17)26-15)18(19,20)13-4-5-14-11(7-13)3-2-6-21-14/h2-10H,1H3
InChIKeyACOJXRCLGVKBMW-UHFFFAOYSA-N
XLogP2.61
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.61
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-methylpyrazol-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-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 57338725) is 6-[difluoro-[6-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is Cn1cc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1.
What is the InChIKey of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The InChIKey is ACOJXRCLGVKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N8/c1-27-10-12(8-23-27)15-9-22-17-25-24-16(28(17)26-15)18(19,20)13-4-5-14-11(7-13)3-2-6-21-14/h2-10H,1H3.
What are the key properties of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline has a molecular weight of 378.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is sourced from PubChem (CID 57338725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).