3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole

C27H29N3 — CID 118439109

IUPAC3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C=C\C=C\n1c(/C(C=C)=C/C=C/C(C)C)nnc1-c1ccc(C(=C)C=C)cc1
InChIInChI=1S/C27H29N3/c1-7-10-11-12-20-30-26(23(9-3)15-13-14-21(4)5)28-29-27(30)25-18-16-24(17-19-25)22(6)8-2/h7-21H,1-3,6H2,4-5H3/b11-10-,14-13+,20-12+,23-15+
InChIKeyQLNQEAJWMWANGB-PPUQNVKISA-N
MW395.55 g/mol
LogP7.14
Rot. Bonds10

About 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole

3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole (PubChem CID 118439109) has the molecular formula C27H29N3 and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
PubChem CID118439109
Molecular FormulaC27H29N3
Molecular Weight395.55 g/mol
Exact Mass395.24
IUPAC Name3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C=C\C=C\n1c(/C(C=C)=C/C=C/C(C)C)nnc1-c1ccc(C(=C)C=C)cc1
InChIInChI=1S/C27H29N3/c1-7-10-11-12-20-30-26(23(9-3)15-13-14-21(4)5)28-29-27(30)25-18-16-24(17-19-25)22(6)8-2/h7-21H,1-3,6H2,4-5H3/b11-10-,14-13+,20-12+,23-15+
InChIKeyQLNQEAJWMWANGB-PPUQNVKISA-N
XLogP7.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole with MolForge

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Related Compounds

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1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole?
The IUPAC name of 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole (CID 118439109) is 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole?
The canonical SMILES for 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole is C=C/C=C\C=C\n1c(/C(C=C)=C/C=C/C(C)C)nnc1-c1ccc(C(=C)C=C)cc1.
What is the InChIKey of 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole?
The InChIKey is QLNQEAJWMWANGB-PPUQNVKISA-N. The full InChI is InChI=1S/C27H29N3/c1-7-10-11-12-20-30-26(23(9-3)15-13-14-21(4)5)28-29-27(30)25-18-16-24(17-19-25)22(6)8-2/h7-21H,1-3,6H2,4-5H3/b11-10-,14-13+,20-12+,23-15+.
What are the key properties of 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole?
3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole has a molecular weight of 395.55 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 118439109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).