1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline

C22H24ClN5 — CID 56976891

IUPAC1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline
SMILESClc1ccc2c(c1)-n1c(N3CCCCCC3)nnc1N(Cc1ccccc1)C2
InChIInChI=1S/C22H24ClN5/c23-19-11-10-18-16-27(15-17-8-4-3-5-9-17)22-25-24-21(28(22)20(18)14-19)26-12-6-1-2-7-13-26/h3-5,8-11,14H,1-2,6-7,12-13,15-16H2
InChIKeyLSXRZLHVJOKCGM-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.82
Rot. Bonds3

About 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline

1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 56976891) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID56976891
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline
SMILESClc1ccc2c(c1)-n1c(N3CCCCCC3)nnc1N(Cc1ccccc1)C2
InChIInChI=1S/C22H24ClN5/c23-19-11-10-18-16-27(15-17-8-4-3-5-9-17)22-25-24-21(28(22)20(18)14-19)26-12-6-1-2-7-13-26/h3-5,8-11,14H,1-2,6-7,12-13,15-16H2
InChIKeyLSXRZLHVJOKCGM-UHFFFAOYSA-N
XLogP4.82
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline (CID 56976891) is 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline is Clc1ccc2c(c1)-n1c(N3CCCCCC3)nnc1N(Cc1ccccc1)C2.
What is the InChIKey of 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is LSXRZLHVJOKCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5/c23-19-11-10-18-16-27(15-17-8-4-3-5-9-17)22-25-24-21(28(22)20(18)14-19)26-12-6-1-2-7-13-26/h3-5,8-11,14H,1-2,6-7,12-13,15-16H2.
What are the key properties of 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline?
1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 393.92 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 56976891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).