(E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C15H15ClFN3O — CID 12852747

IUPAC(E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(CF)C(=O)/C(=C\c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H15ClFN3O/c1-15(2,8-17)14(21)13(20-10-18-9-19-20)7-11-3-5-12(16)6-4-11/h3-7,9-10H,8H2,1-2H3/b13-7+
InChIKeyUGNUFHGPZHUJDX-NTUHNPAUSA-N
MW307.76 g/mol
LogP3.49
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

(E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 12852747) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID12852747
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name(E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(CF)C(=O)/C(=C\c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H15ClFN3O/c1-15(2,8-17)14(21)13(20-10-18-9-19-20)7-11-3-5-12(16)6-4-11/h3-7,9-10H,8H2,1-2H3/b13-7+
InChIKeyUGNUFHGPZHUJDX-NTUHNPAUSA-N
XLogP3.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.49
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)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 12852747) is (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is CC(C)(CF)C(=O)/C(=C\c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is UGNUFHGPZHUJDX-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-15(2,8-17)14(21)13(20-10-18-9-19-20)7-11-3-5-12(16)6-4-11/h3-7,9-10H,8H2,1-2H3/b13-7+.
What are the key properties of (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
(E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 307.76 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-5-fluoro-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 12852747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).