2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

C21H22N4O4S2 — CID 2537618

IUPAC2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C21H22N4O4S2/c1-16-22-23-21(25(16)18-5-3-2-4-6-18)30-15-20(26)17-7-9-19(10-8-17)31(27,28)24-11-13-29-14-12-24/h2-10H,11-15H2,1H3
InChIKeyQLXFIKWDYCGEIO-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.57
Rot. Bonds7

About 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone (PubChem CID 2537618) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
PubChem CID2537618
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C21H22N4O4S2/c1-16-22-23-21(25(16)18-5-3-2-4-6-18)30-15-20(26)17-7-9-19(10-8-17)31(27,28)24-11-13-29-14-12-24/h2-10H,11-15H2,1H3
InChIKeyQLXFIKWDYCGEIO-UHFFFAOYSA-N
XLogP2.57
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone with MolForge

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Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2366857
N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3628974
N-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4663078
1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7675778
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
N-[3-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058003
2-[[4-(3-methylphenyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3190540
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4855900
1-(3,4-dichlorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60598365
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone (CID 2537618) is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone is Cc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The InChIKey is QLXFIKWDYCGEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-16-22-23-21(25(16)18-5-3-2-4-6-18)30-15-20(26)17-7-9-19(10-8-17)31(27,28)24-11-13-29-14-12-24/h2-10H,11-15H2,1H3.
What are the key properties of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone has a molecular weight of 458.57 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 2537618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).