2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H18ClN4O5S2- — CID 2118188

IUPAC2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN4O5S2/c21-15-4-2-5-16(12-15)25-19(22-23-20(25)31-13-18(26)27)14-3-1-6-17(11-14)32(28,29)24-7-9-30-10-8-24/h1-6,11-12H,7-10,13H2,(H,26,27)/p-1
InChIKeyVHRJINBQMOAOFC-UHFFFAOYSA-M
MW493.97 g/mol
LogP1.45
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2118188) has the molecular formula C20H18ClN4O5S2- and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2118188
Molecular FormulaC20H18ClN4O5S2-
Molecular Weight493.97 g/mol
Exact Mass493.04
IUPAC Name2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN4O5S2/c21-15-4-2-5-16(12-15)25-19(22-23-20(25)31-13-18(26)27)14-3-1-6-17(11-14)32(28,29)24-7-9-30-10-8-24/h1-6,11-12H,7-10,13H2,(H,26,27)/p-1
InChIKeyVHRJINBQMOAOFC-UHFFFAOYSA-M
XLogP1.45
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 3503191
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 4848962
2-[[4-(3-methylphenyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3190540
N-(3-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018807
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2478507
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2366857
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3628974
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-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2118188) is 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C([O-])CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VHRJINBQMOAOFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19ClN4O5S2/c21-15-4-2-5-16(12-15)25-19(22-23-20(25)31-13-18(26)27)14-3-1-6-17(11-14)32(28,29)24-7-9-30-10-8-24/h1-6,11-12H,7-10,13H2,(H,26,27)/p-1.
What are the key properties of 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 493.97 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2118188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).