1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole

C18H25N3 — CID 175626073

IUPAC1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
SMILESC=C/C=C\C(=C/C=C)c1cn(C2CCCCCCC2)nn1
InChIInChI=1S/C18H25N3/c1-3-5-12-16(11-4-2)18-15-21(20-19-18)17-13-9-7-6-8-10-14-17/h3-5,11-12,15,17H,1-2,6-10,13-14H2/b12-5-,16-11+
InChIKeyIRVYQPQHSACRJE-CQGALTQMSA-N
MW283.42 g/mol
LogP4.88
Rot. Bonds5

About 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole

1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole (PubChem CID 175626073) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole.

Molecular Properties

Compound Name1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
PubChem CID175626073
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
SMILESC=C/C=C\C(=C/C=C)c1cn(C2CCCCCCC2)nn1
InChIInChI=1S/C18H25N3/c1-3-5-12-16(11-4-2)18-15-21(20-19-18)17-13-9-7-6-8-10-14-17/h3-5,11-12,15,17H,1-2,6-10,13-14H2/b12-5-,16-11+
InChIKeyIRVYQPQHSACRJE-CQGALTQMSA-N
XLogP4.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The IUPAC name of 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole (CID 175626073) is 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole.
What is the SMILES notation for 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The canonical SMILES for 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole is C=C/C=C\C(=C/C=C)c1cn(C2CCCCCCC2)nn1.
What is the InChIKey of 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The InChIKey is IRVYQPQHSACRJE-CQGALTQMSA-N. The full InChI is InChI=1S/C18H25N3/c1-3-5-12-16(11-4-2)18-15-21(20-19-18)17-13-9-7-6-8-10-14-17/h3-5,11-12,15,17H,1-2,6-10,13-14H2/b12-5-,16-11+.
What are the key properties of 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole has a molecular weight of 283.42 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole is sourced from PubChem (CID 175626073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).