1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

C26H24ClFN4O2 — CID 3448807

IUPAC1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(N3CCOCC3)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C26H24ClFN4O2/c1-18(33)25-29-32(24-10-4-20(27)5-11-24)26(31(25)23-12-6-21(28)7-13-23)19-2-8-22(9-3-19)30-14-16-34-17-15-30/h2-13,26H,14-17H2,1H3
InChIKeyAKUFVOJLWFOAKJ-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.24
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3448807) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3448807
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(N3CCOCC3)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C26H24ClFN4O2/c1-18(33)25-29-32(24-10-4-20(27)5-11-24)26(31(25)23-12-6-21(28)7-13-23)19-2-8-22(9-3-19)30-14-16-34-17-15-30/h2-13,26H,14-17H2,1H3
InChIKeyAKUFVOJLWFOAKJ-UHFFFAOYSA-N
XLogP5.24
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone 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 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 3448807) is 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(N3CCOCC3)cc2)N1c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is AKUFVOJLWFOAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-18(33)25-29-32(24-10-4-20(27)5-11-24)26(31(25)23-12-6-21(28)7-13-23)19-2-8-22(9-3-19)30-14-16-34-17-15-30/h2-13,26H,14-17H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 478.96 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3448807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).