5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole

C20H33N3 — CID 146532014

IUPAC5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole
SMILESC=C/C(=C\n1ncnc1C=C)C(CCCCC)CCCCCC
InChIInChI=1S/C20H33N3/c1-5-9-11-13-15-19(14-12-10-6-2)18(7-3)16-23-20(8-4)21-17-22-23/h7-8,16-17,19H,3-6,9-15H2,1-2H3/b18-16+
InChIKeyGJDJPHPNYYCVOX-FBMGVBCBSA-N
MW315.51 g/mol
LogP6.11
Rot. Bonds13

About 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole

5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole (PubChem CID 146532014) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole
PubChem CID146532014
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole
SMILESC=C/C(=C\n1ncnc1C=C)C(CCCCC)CCCCCC
InChIInChI=1S/C20H33N3/c1-5-9-11-13-15-19(14-12-10-6-2)18(7-3)16-23-20(8-4)21-17-22-23/h7-8,16-17,19H,3-6,9-15H2,1-2H3/b18-16+
InChIKeyGJDJPHPNYYCVOX-FBMGVBCBSA-N
XLogP6.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole?
The IUPAC name of 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole (CID 146532014) is 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole?
The canonical SMILES for 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole is C=C/C(=C\n1ncnc1C=C)C(CCCCC)CCCCCC.
What is the InChIKey of 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole?
The InChIKey is GJDJPHPNYYCVOX-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H33N3/c1-5-9-11-13-15-19(14-12-10-6-2)18(7-3)16-23-20(8-4)21-17-22-23/h7-8,16-17,19H,3-6,9-15H2,1-2H3/b18-16+.
What are the key properties of 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole?
5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole has a molecular weight of 315.51 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-[(E)-2-ethenyl-3-pentylnon-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 146532014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).