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

C22H25N5O2S — CID 2202493

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-2-27-21(17-8-4-3-5-9-17)24-25-22(27)30-16-20(28)23-18-10-6-7-11-19(18)26-12-14-29-15-13-26/h3-11H,2,12-16H2,1H3,(H,23,28)
InChIKeyZCGONFKVUNIDDT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.53
Rot. Bonds7

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 2202493) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
PubChem CID2202493
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-2-27-21(17-8-4-3-5-9-17)24-25-22(27)30-16-20(28)23-18-10-6-7-11-19(18)26-12-14-29-15-13-26/h3-11H,2,12-16H2,1H3,(H,23,28)
InChIKeyZCGONFKVUNIDDT-UHFFFAOYSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide (CID 2202493) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The InChIKey is ZCGONFKVUNIDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-2-27-21(17-8-4-3-5-9-17)24-25-22(27)30-16-20(28)23-18-10-6-7-11-19(18)26-12-14-29-15-13-26/h3-11H,2,12-16H2,1H3,(H,23,28).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 2202493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).