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

C27H28N4O3 — CID 3543593

IUPAC1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1cccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C27H28N4O3/c1-20(32)26-28-31(23-7-4-3-5-8-23)27(30(26)24-9-6-10-25(19-24)33-2)21-11-13-22(14-12-21)29-15-17-34-18-16-29/h3-14,19,27H,15-18H2,1-2H3
InChIKeyXSTKGDZJTAUFRX-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.46
Rot. Bonds6

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

1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3543593) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3543593
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1cccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C27H28N4O3/c1-20(32)26-28-31(23-7-4-3-5-8-23)27(30(26)24-9-6-10-25(19-24)33-2)21-11-13-22(14-12-21)29-15-17-34-18-16-29/h3-14,19,27H,15-18H2,1-2H3
InChIKeyXSTKGDZJTAUFRX-UHFFFAOYSA-N
XLogP4.46
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-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-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 3543593) is 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is COc1cccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is XSTKGDZJTAUFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-20(32)26-28-31(23-7-4-3-5-8-23)27(30(26)24-9-6-10-25(19-24)33-2)21-11-13-22(14-12-21)29-15-17-34-18-16-29/h3-14,19,27H,15-18H2,1-2H3.
What are the key properties of 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 456.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)-3-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3543593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).