3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C21H19N5 — CID 4298660

IUPAC3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(-c3nnc4n3CCCCC4)cc(-c3ccncc3)nc2c1
InChIInChI=1S/C21H19N5/c1-2-8-20-24-25-21(26(20)13-5-1)17-14-19(15-9-11-22-12-10-15)23-18-7-4-3-6-16(17)18/h3-4,6-7,9-12,14H,1-2,5,8,13H2
InChIKeyHKYTYVZSHVQYPG-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.28
Rot. Bonds2

About 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 4298660) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID4298660
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(-c3nnc4n3CCCCC4)cc(-c3ccncc3)nc2c1
InChIInChI=1S/C21H19N5/c1-2-8-20-24-25-21(26(20)13-5-1)17-14-19(15-9-11-22-12-10-15)23-18-7-4-3-6-16(17)18/h3-4,6-7,9-12,14H,1-2,5,8,13H2
InChIKeyHKYTYVZSHVQYPG-UHFFFAOYSA-N
XLogP4.28
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 4298660) is 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc2c(-c3nnc4n3CCCCC4)cc(-c3ccncc3)nc2c1.
What is the InChIKey of 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is HKYTYVZSHVQYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-2-8-20-24-25-21(26(20)13-5-1)17-14-19(15-9-11-22-12-10-15)23-18-7-4-3-6-16(17)18/h3-4,6-7,9-12,14H,1-2,5,8,13H2.
What are the key properties of 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 341.42 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylquinolin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 4298660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).