2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide

C22H25N5O3S — CID 2538661

IUPAC2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
SMILESCOc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C22H25N5O3S/c1-16-24-25-22(27(16)17-6-5-7-18(14-17)29-2)31-15-21(28)23-19-8-3-4-9-20(19)26-10-12-30-13-11-26/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)
InChIKeyIYCMQLXFDMWFTA-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.15
Rot. Bonds7

About 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide

2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 2538661) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
PubChem CID2538661
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
SMILESCOc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C22H25N5O3S/c1-16-24-25-22(27(16)17-6-5-7-18(14-17)29-2)31-15-21(28)23-19-8-3-4-9-20(19)26-10-12-30-13-11-26/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)
InChIKeyIYCMQLXFDMWFTA-UHFFFAOYSA-N
XLogP3.15
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide 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 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide (CID 2538661) is 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide is COc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The InChIKey is IYCMQLXFDMWFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-16-24-25-22(27(16)17-6-5-7-18(14-17)29-2)31-15-21(28)23-19-8-3-4-9-20(19)26-10-12-30-13-11-26/h3-9,14H,10-13,15H2,1-2H3,(H,23,28).
What are the key properties of 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 2538661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).