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

C18H14N8 — CID 57405875

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESCn1cc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIInChI=1S/C18H14N8/c1-25-11-14(9-21-25)16-10-20-18-23-22-17(26(18)24-16)8-12-4-5-15-13(7-12)3-2-6-19-15/h2-7,9-11H,8H2,1H3
InChIKeyWPUWYBAFBIKJBR-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.06
Rot. Bonds3

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

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 57405875) has the molecular formula C18H14N8 and a molecular weight of 342.37 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PubChem CID57405875
Molecular FormulaC18H14N8
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESCn1cc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIInChI=1S/C18H14N8/c1-25-11-14(9-21-25)16-10-20-18-23-22-17(26(18)24-16)8-12-4-5-15-13(7-12)3-2-6-19-15/h2-7,9-11H,8H2,1H3
InChIKeyWPUWYBAFBIKJBR-UHFFFAOYSA-N
XLogP2.06
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[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-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 57405875) is 6-[[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-[[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-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is Cn1cc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1.
What is the InChIKey of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The InChIKey is WPUWYBAFBIKJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8/c1-25-11-14(9-21-25)16-10-20-18-23-22-17(26(18)24-16)8-12-4-5-15-13(7-12)3-2-6-19-15/h2-7,9-11H,8H2,1H3.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
6-[[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 342.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[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 57405875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).