1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole

C11H12F3N3 — CID 143211452

IUPAC1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole
SMILESCC(=C/C=C/n1cncn1)/C=C(\C)C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-9(6-10(2)11(12,13)14)4-3-5-17-8-15-7-16-17/h3-8H,1-2H3/b5-3+,9-4-,10-6+
InChIKeyIVVNMAKPNRNXDW-YVYAIXBSSA-N
MW243.23 g/mol
LogP3.20
Rot. Bonds3

About 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole

1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole (PubChem CID 143211452) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole
PubChem CID143211452
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole
SMILESCC(=C/C=C/n1cncn1)/C=C(\C)C(F)(F)F
InChIInChI=1S/C11H12F3N3/c1-9(6-10(2)11(12,13)14)4-3-5-17-8-15-7-16-17/h3-8H,1-2H3/b5-3+,9-4-,10-6+
InChIKeyIVVNMAKPNRNXDW-YVYAIXBSSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.20
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-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole?
The IUPAC name of 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole (CID 143211452) is 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole?
The canonical SMILES for 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole is CC(=C/C=C/n1cncn1)/C=C(\C)C(F)(F)F.
What is the InChIKey of 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole?
The InChIKey is IVVNMAKPNRNXDW-YVYAIXBSSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-9(6-10(2)11(12,13)14)4-3-5-17-8-15-7-16-17/h3-8H,1-2H3/b5-3+,9-4-,10-6+.
What are the key properties of 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole?
1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole has a molecular weight of 243.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z,5E)-7,7,7-trifluoro-4,6-dimethylhepta-1,3,5-trienyl]-1,2,4-triazole is sourced from PubChem (CID 143211452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).