2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C25H26F3N3O2 — CID 123747968

About 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 123747968) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
• PubChem CID: 123747968
• Molecular Formula: C25H26F3N3O2
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.20
• IUPAC Name: 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
• SMILES: CCC1=CC(C(=Cn2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)O)=CC(C)CC=CC1
• InChI: InChI=1S/C25H26F3N3O2/c1-4-18-8-6-5-7-16(2)9-19(12-18)22(24(32)33)14-31-15-29-23(30-31)20-10-17(3)11-21(13-20)25(26,27)28/h5-6,9-16H,4,7-8H2,1-3H3,(H,32,33)
• InChIKey: HDPZUZXBCQJBEC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The IUPAC name of 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 123747968) is 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

What is the SMILES notation for 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The canonical SMILES for 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is CCC1=CC(C(=Cn2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)O)=CC(C)CC=CC1.

What is the InChIKey of 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The InChIKey is HDPZUZXBCQJBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-4-18-8-6-5-7-16(2)9-19(12-18)22(24(32)33)14-31-15-29-23(30-31)20-10-17(3)11-21(13-20)25(26,27)28/h5-6,9-16H,4,7-8H2,1-3H3,(H,32,33).

What are the key properties of 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 457.50 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 123747968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).