N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine

C13H12N4O — CID 63950489

IUPACN-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine
SMILESCCNc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C13H12N4O/c1-2-14-13-16-12(17-18-13)11-10-6-4-3-5-9(10)7-8-15-11/h3-8H,2H2,1H3,(H,14,16,17)
InChIKeyLXUKZDZYZILFIF-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.72
Rot. Bonds3

About N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine

N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine (PubChem CID 63950489) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine
PubChem CID63950489
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC NameN-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine
SMILESCCNc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C13H12N4O/c1-2-14-13-16-12(17-18-13)11-10-6-4-3-5-9(10)7-8-15-11/h3-8H,2H2,1H3,(H,14,16,17)
InChIKeyLXUKZDZYZILFIF-UHFFFAOYSA-N
XLogP2.72
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine (CID 63950489) is N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine is CCNc1nc(-c2nccc3ccccc23)no1.
What is the InChIKey of N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine?
The InChIKey is LXUKZDZYZILFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-2-14-13-16-12(17-18-13)11-10-6-4-3-5-9(10)7-8-15-11/h3-8H,2H2,1H3,(H,14,16,17).
What are the key properties of N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine?
N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine has a molecular weight of 240.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-isoquinolin-1-yl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 63950489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).