3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole

C21H27N3 — CID 90305220

IUPAC3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
SMILESC=CC/C=C\Cn1c(/C=C/C=C\C=C/C)nnc1C(/C=C\C)=C/C
InChIInChI=1S/C21H27N3/c1-5-9-11-13-14-17-20-22-23-21(19(8-4)16-7-3)24(20)18-15-12-10-6-2/h5-9,11-17H,2,10,18H2,1,3-4H3/b9-5-,13-11-,15-12-,16-7-,17-14+,19-8+
InChIKeyVDBYMUKFQDTULD-SDHXGNPASA-N
MW321.47 g/mol
LogP5.54
Rot. Bonds9

About 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole

3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole (PubChem CID 90305220) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
PubChem CID90305220
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
SMILESC=CC/C=C\Cn1c(/C=C/C=C\C=C/C)nnc1C(/C=C\C)=C/C
InChIInChI=1S/C21H27N3/c1-5-9-11-13-14-17-20-22-23-21(19(8-4)16-7-3)24(20)18-15-12-10-6-2/h5-9,11-17H,2,10,18H2,1,3-4H3/b9-5-,13-11-,15-12-,16-7-,17-14+,19-8+
InChIKeyVDBYMUKFQDTULD-SDHXGNPASA-N
XLogP5.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole?
The IUPAC name of 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole (CID 90305220) is 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole?
The canonical SMILES for 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole is C=CC/C=C\Cn1c(/C=C/C=C\C=C/C)nnc1C(/C=C\C)=C/C.
What is the InChIKey of 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole?
The InChIKey is VDBYMUKFQDTULD-SDHXGNPASA-N. The full InChI is InChI=1S/C21H27N3/c1-5-9-11-13-14-17-20-22-23-21(19(8-4)16-7-3)24(20)18-15-12-10-6-2/h5-9,11-17H,2,10,18H2,1,3-4H3/b9-5-,13-11-,15-12-,16-7-,17-14+,19-8+.
What are the key properties of 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole?
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole has a molecular weight of 321.47 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 90305220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).