(E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one

C16H16F3N3O — CID 13055939

IUPAC(E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C\c1ccccc1C(F)(F)F)n1cncn1
InChIInChI=1S/C16H16F3N3O/c1-15(2,3)14(23)13(22-10-20-9-21-22)8-11-6-4-5-7-12(11)16(17,18)19/h4-10H,1-3H3/b13-8+
InChIKeyNOMNAULBYBPOOL-MDWZMJQESA-N
MW323.32 g/mol
LogP3.91
Rot. Bonds3

About (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one

(E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one (PubChem CID 13055939) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one
PubChem CID13055939
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C\c1ccccc1C(F)(F)F)n1cncn1
InChIInChI=1S/C16H16F3N3O/c1-15(2,3)14(23)13(22-10-20-9-21-22)8-11-6-4-5-7-12(11)16(17,18)19/h4-10H,1-3H3/b13-8+
InChIKeyNOMNAULBYBPOOL-MDWZMJQESA-N
XLogP3.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one (CID 13055939) is (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one is CC(C)(C)C(=O)/C(=C\c1ccccc1C(F)(F)F)n1cncn1.
What is the InChIKey of (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one?
The InChIKey is NOMNAULBYBPOOL-MDWZMJQESA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-15(2,3)14(23)13(22-10-20-9-21-22)8-11-6-4-5-7-12(11)16(17,18)19/h4-10H,1-3H3/b13-8+.
What are the key properties of (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one?
(E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one has a molecular weight of 323.32 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-[2-(trifluoromethyl)phenyl]pent-1-en-3-one is sourced from PubChem (CID 13055939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).