2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C22H25N5O4S2 — CID 655306

IUPAC2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H25N5O4S2/c1-2-27-21(24-25-22(27)32-16-20(28)23-18-6-4-3-5-7-18)17-8-10-19(11-9-17)33(29,30)26-12-14-31-15-13-26/h3-11H,2,12-16H2,1H3,(H,23,28)
InChIKeyVMPZWTMXGJDGKM-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.72
Rot. Bonds8

About 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 655306) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID655306
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H25N5O4S2/c1-2-27-21(24-25-22(27)32-16-20(28)23-18-6-4-3-5-7-18)17-8-10-19(11-9-17)33(29,30)26-12-14-31-15-13-26/h3-11H,2,12-16H2,1H3,(H,23,28)
InChIKeyVMPZWTMXGJDGKM-UHFFFAOYSA-N
XLogP2.72
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 655306) is 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is VMPZWTMXGJDGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-2-27-21(24-25-22(27)32-16-20(28)23-18-6-4-3-5-7-18)17-8-10-19(11-9-17)33(29,30)26-12-14-31-15-13-26/h3-11H,2,12-16H2,1H3,(H,23,28).
What are the key properties of 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 487.61 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 655306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).