ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole

C37H53N3 — CID 144911748

About ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole

ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole (PubChem CID 144911748) has the molecular formula C37H53N3 and a molecular weight of 539.85 g/mol. Its IUPAC name is ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole.

Molecular Properties

• Compound Name: ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole
• PubChem CID: 144911748
• Molecular Formula: C37H53N3
• Molecular Weight: 539.85 g/mol
• Exact Mass: 539.42
• IUPAC Name: ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole
• SMILES: C=C/C=C\C(=C/C)n1c(C(/C=C\C)=C(/C=C)C2=CC=CC=C(C)C2)nnc1/C(C=C)=C/C=C\C.CC.CC.CC
• InChI: InChI=1S/C31H35N3.3C2H6/c1-8-14-20-25(11-4)30-32-33-31(34(30)27(12-5)22-15-9-2)29(18-10-3)28(13-6)26-21-17-16-19-24(7)23-26;3*1-2/h8-22H,2,4,6,23H2,1,3,5,7H3;3*1-2H3/b14-8-,18-10-,22-15-,25-20+,27-12+,29-28-
• InChIKey: QZKWNBZTFJNEGV-NYZNRKHBSA-N
• XLogP: 11.45
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.85
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole?

The IUPAC name of ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole (CID 144911748) is ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole.

What is the SMILES notation for ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole?

The canonical SMILES for ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole is C=C/C=C\C(=C/C)n1c(C(/C=C\C)=C(/C=C)C2=CC=CC=C(C)C2)nnc1/C(C=C)=C/C=C\C.CC.CC.CC.

What is the InChIKey of ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole?

The InChIKey is QZKWNBZTFJNEGV-NYZNRKHBSA-N. The full InChI is InChI=1S/C31H35N3.3C2H6/c1-8-14-20-25(11-4)30-32-33-31(34(30)27(12-5)22-15-9-2)29(18-10-3)28(13-6)26-21-17-16-19-24(7)23-26;3*1-2/h8-22H,2,4,6,23H2,1,3,5,7H3;3*1-2H3/b14-8-,18-10-,22-15-,25-20+,27-12+,29-28-;;;.

What are the key properties of ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole?

ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole has a molecular weight of 539.85 g/mol, XLogP of 11.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3Z,5Z)-3-(6-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-4-yl]-1,2,4-triazole is sourced from PubChem (CID 144911748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).