4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole

C18H27N3 — CID 130220747

IUPAC4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C(=C\C=C(/C=C)n1cnnc1)C(CC)CCCCC
InChIInChI=1S/C18H27N3/c1-5-9-10-11-16(6-2)17(7-3)12-13-18(8-4)21-14-19-20-15-21/h7-8,12-16H,3-6,9-11H2,1-2H3/b17-12+,18-13+
InChIKeyYGYXSZQKYVRLJC-PWDIZTEBSA-N
MW285.44 g/mol
LogP5.02
Rot. Bonds10

About 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole

4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole (PubChem CID 130220747) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole
PubChem CID130220747
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C(=C\C=C(/C=C)n1cnnc1)C(CC)CCCCC
InChIInChI=1S/C18H27N3/c1-5-9-10-11-16(6-2)17(7-3)12-13-18(8-4)21-14-19-20-15-21/h7-8,12-16H,3-6,9-11H2,1-2H3/b17-12+,18-13+
InChIKeyYGYXSZQKYVRLJC-PWDIZTEBSA-N
XLogP5.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.44
LogP ≤ 55.02
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 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole?
The IUPAC name of 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole (CID 130220747) is 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole is C=C/C(=C\C=C(/C=C)n1cnnc1)C(CC)CCCCC.
What is the InChIKey of 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole?
The InChIKey is YGYXSZQKYVRLJC-PWDIZTEBSA-N. The full InChI is InChI=1S/C18H27N3/c1-5-9-10-11-16(6-2)17(7-3)12-13-18(8-4)21-14-19-20-15-21/h7-8,12-16H,3-6,9-11H2,1-2H3/b17-12+,18-13+.
What are the key properties of 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole?
4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole has a molecular weight of 285.44 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 130220747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).