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

C22H19ClN4 — CID 2381586

IUPAC3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3ccccc3n2)cc1
InChIInChI=1S/C22H19ClN4/c23-16-11-9-15(10-12-16)20-14-18(17-6-3-4-7-19(17)24-20)22-26-25-21-8-2-1-5-13-27(21)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2
InChIKeyBIXSQXUNILNRJU-UHFFFAOYSA-N
MW374.88 g/mol
LogP5.54
Rot. Bonds2

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

3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2381586) has the molecular formula C22H19ClN4 and a molecular weight of 374.88 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2381586
Molecular FormulaC22H19ClN4
Molecular Weight374.88 g/mol
Exact Mass374.13
IUPAC Name3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3ccccc3n2)cc1
InChIInChI=1S/C22H19ClN4/c23-16-11-9-15(10-12-16)20-14-18(17-6-3-4-7-19(17)24-20)22-26-25-21-8-2-1-5-13-27(21)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2
InChIKeyBIXSQXUNILNRJU-UHFFFAOYSA-N
XLogP5.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.88
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2381586) is 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3ccccc3n2)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is BIXSQXUNILNRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4/c23-16-11-9-15(10-12-16)20-14-18(17-6-3-4-7-19(17)24-20)22-26-25-21-8-2-1-5-13-27(21)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2.
What are the key properties of 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 374.88 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)quinolin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2381586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).