4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole

C20H15F3N4O — CID 155654766

IUPAC4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole
SMILES[C-]#[N+]c1n[nH]nc1-c1cc(/C=C/c2cccc(C(F)(F)F)c2)cc(OCC)c1
InChIInChI=1S/C20H15F3N4O/c1-3-28-17-11-14(9-15(12-17)18-19(24-2)26-27-25-18)8-7-13-5-4-6-16(10-13)20(21,22)23/h4-12H,3H2,1H3,(H,25,26,27)/b8-7+
InChIKeyLHPAOUKRILRSET-BQYQJAHWSA-N
MW384.36 g/mol
LogP5.61
Rot. Bonds5

About 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole

4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole (PubChem CID 155654766) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole.

Molecular Properties

Compound Name4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole
PubChem CID155654766
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole
SMILES[C-]#[N+]c1n[nH]nc1-c1cc(/C=C/c2cccc(C(F)(F)F)c2)cc(OCC)c1
InChIInChI=1S/C20H15F3N4O/c1-3-28-17-11-14(9-15(12-17)18-19(24-2)26-27-25-18)8-7-13-5-4-6-16(10-13)20(21,22)23/h4-12H,3H2,1H3,(H,25,26,27)/b8-7+
InChIKeyLHPAOUKRILRSET-BQYQJAHWSA-N
XLogP5.61
TPSA55.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole?
The IUPAC name of 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole (CID 155654766) is 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole.
What is the SMILES notation for 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole?
The canonical SMILES for 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole is [C-]#[N+]c1n[nH]nc1-c1cc(/C=C/c2cccc(C(F)(F)F)c2)cc(OCC)c1.
What is the InChIKey of 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole?
The InChIKey is LHPAOUKRILRSET-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-3-28-17-11-14(9-15(12-17)18-19(24-2)26-27-25-18)8-7-13-5-4-6-16(10-13)20(21,22)23/h4-12H,3H2,1H3,(H,25,26,27)/b8-7+.
What are the key properties of 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole?
4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole has a molecular weight of 384.36 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]-5-isocyano-2H-triazole is sourced from PubChem (CID 155654766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).