1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H20N4 — CID 54895807

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCC(NCc1nncn1C)C1CC2C=CC1C2
InChIInChI=1S/C13H20N4/c1-9(12-6-10-3-4-11(12)5-10)14-7-13-16-15-8-17(13)2/h3-4,8-12,14H,5-7H2,1-2H3
InChIKeyURSIZPWHSNUYPX-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.51
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 54895807) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID54895807
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCC(NCc1nncn1C)C1CC2C=CC1C2
InChIInChI=1S/C13H20N4/c1-9(12-6-10-3-4-11(12)5-10)14-7-13-16-15-8-17(13)2/h3-4,8-12,14H,5-7H2,1-2H3
InChIKeyURSIZPWHSNUYPX-UHFFFAOYSA-N
XLogP1.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 54895807) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is CC(NCc1nncn1C)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is URSIZPWHSNUYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-9(12-6-10-3-4-11(12)5-10)14-7-13-16-15-8-17(13)2/h3-4,8-12,14H,5-7H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 232.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 54895807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).