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

C24H18N8 — CID 57406042

IUPAC6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESc1ccc(Cn2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)cc1
InChIInChI=1S/C24H18N8/c1-2-5-17(6-3-1)15-31-16-20(13-27-31)22-14-26-24-29-28-23(32(24)30-22)12-18-8-9-21-19(11-18)7-4-10-25-21/h1-11,13-14,16H,12,15H2
InChIKeyBVJORHCDINGEOS-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.57
Rot. Bonds5

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

6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 57406042) has the molecular formula C24H18N8 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PubChem CID57406042
Molecular FormulaC24H18N8
Molecular Weight418.46 g/mol
Exact Mass418.17
IUPAC Name6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
SMILESc1ccc(Cn2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)cc1
InChIInChI=1S/C24H18N8/c1-2-5-17(6-3-1)15-31-16-20(13-27-31)22-14-26-24-29-28-23(32(24)30-22)12-18-8-9-21-19(11-18)7-4-10-25-21/h1-11,13-14,16H,12,15H2
InChIKeyBVJORHCDINGEOS-UHFFFAOYSA-N
XLogP3.57
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 57406042) is 6-[[6-(1-benzylpyrazol-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-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is c1ccc(Cn2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)cc1.
What is the InChIKey of 6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
The InChIKey is BVJORHCDINGEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8/c1-2-5-17(6-3-1)15-31-16-20(13-27-31)22-14-26-24-29-28-23(32(24)30-22)12-18-8-9-21-19(11-18)7-4-10-25-21/h1-11,13-14,16H,12,15H2.
What are the key properties of 6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?
6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline has a molecular weight of 418.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-benzylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is sourced from PubChem (CID 57406042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).