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

C27H25ClN4O4 — CID 4669332

IUPAC1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H25ClN4O4/c1-18(33)26-29-32(23-5-3-20(28)4-6-23)27(19-2-11-24-25(16-19)36-17-35-24)31(26)22-9-7-21(8-10-22)30-12-14-34-15-13-30/h2-11,16,27H,12-15,17H2,1H3
InChIKeyZHGBQVGROHFQAL-UHFFFAOYSA-N
MW504.97 g/mol
LogP4.83
Rot. Bonds5

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

1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 4669332) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID4669332
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H25ClN4O4/c1-18(33)26-29-32(23-5-3-20(28)4-6-23)27(19-2-11-24-25(16-19)36-17-35-24)31(26)22-9-7-21(8-10-22)30-12-14-34-15-13-30/h2-11,16,27H,12-15,17H2,1H3
InChIKeyZHGBQVGROHFQAL-UHFFFAOYSA-N
XLogP4.83
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(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-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 4669332) is 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is ZHGBQVGROHFQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-18(33)26-29-32(23-5-3-20(28)4-6-23)27(19-2-11-24-25(16-19)36-17-35-24)31(26)22-9-7-21(8-10-22)30-12-14-34-15-13-30/h2-11,16,27H,12-15,17H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 504.97 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 4669332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).