(Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C15H16FN3O2 — CID 13218551

IUPAC(Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCOC(C)(C)C(=O)/C(=C/c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C15H16FN3O2/c1-15(2,21-3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10H,1-3H3/b13-8-
InChIKeyOLEXHJCNFTYOJU-JYRVWZFOSA-N
MW289.31 g/mol
LogP2.41
Rot. Bonds5

About (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

(Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 13218551) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID13218551
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name(Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCOC(C)(C)C(=O)/C(=C/c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C15H16FN3O2/c1-15(2,21-3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10H,1-3H3/b13-8-
InChIKeyOLEXHJCNFTYOJU-JYRVWZFOSA-N
XLogP2.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 13218551) is (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is COC(C)(C)C(=O)/C(=C/c1ccc(F)cc1)n1cncn1.
What is the InChIKey of (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is OLEXHJCNFTYOJU-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-15(2,21-3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10H,1-3H3/b13-8-.
What are the key properties of (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
(Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 289.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-fluorophenyl)-4-methoxy-4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 13218551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).