1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane

C19H20N4 — CID 42508182

IUPAC1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane
SMILESc1ccc2c(-c3cnnc(N4CCCCCC4)n3)cccc2c1
InChIInChI=1S/C19H20N4/c1-2-6-13-23(12-5-1)19-21-18(14-20-22-19)17-11-7-9-15-8-3-4-10-16(15)17/h3-4,7-11,14H,1-2,5-6,12-13H2
InChIKeyGABMHOLOPVGKQW-UHFFFAOYSA-N
MW304.40 g/mol
LogP4.07
Rot. Bonds2

About 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane

1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane (PubChem CID 42508182) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane.

Molecular Properties

Compound Name1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane
PubChem CID42508182
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC Name1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane
SMILESc1ccc2c(-c3cnnc(N4CCCCCC4)n3)cccc2c1
InChIInChI=1S/C19H20N4/c1-2-6-13-23(12-5-1)19-21-18(14-20-22-19)17-11-7-9-15-8-3-4-10-16(15)17/h3-4,7-11,14H,1-2,5-6,12-13H2
InChIKeyGABMHOLOPVGKQW-UHFFFAOYSA-N
XLogP4.07
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane?
The IUPAC name of 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane (CID 42508182) is 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane.
What is the SMILES notation for 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane?
The canonical SMILES for 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane is c1ccc2c(-c3cnnc(N4CCCCCC4)n3)cccc2c1.
What is the InChIKey of 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane?
The InChIKey is GABMHOLOPVGKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4/c1-2-6-13-23(12-5-1)19-21-18(14-20-22-19)17-11-7-9-15-8-3-4-10-16(15)17/h3-4,7-11,14H,1-2,5-6,12-13H2.
What are the key properties of 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane?
1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane has a molecular weight of 304.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane is sourced from PubChem (CID 42508182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).