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

C22H24N4O5S2 — CID 648726

IUPACethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C22H24N4O5S2/c1-2-31-20(27)16-32-22-24-23-21(26(22)18-6-4-3-5-7-18)17-8-10-19(11-9-17)33(28,29)25-12-14-30-15-13-25/h3-11H,2,12-16H2,1H3
InChIKeyIVPJRYIQTVEXQM-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.61
Rot. Bonds8

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

ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 648726) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID648726
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Nameethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C22H24N4O5S2/c1-2-31-20(27)16-32-22-24-23-21(26(22)18-6-4-3-5-7-18)17-8-10-19(11-9-17)33(28,29)25-12-14-30-15-13-25/h3-11H,2,12-16H2,1H3
InChIKeyIVPJRYIQTVEXQM-UHFFFAOYSA-N
XLogP2.61
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

2-{[4-(4-fluorophenyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2385840
2-{4-(2,4-Dimethyl-phenyl)-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1431538
4-{4-[4-Ethyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 648251
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-m-tolyl-acetamide
CID 649073
2-{4-Benzyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 650379
1-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1140752
2-{4-Phenyl-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1154699
4-[4-(5-Ethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168068
4-[4-(5-Isopropylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168070
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 2537618
3-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 16196706
2-{[4-(2-methylpropyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2078833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 648726) is ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IVPJRYIQTVEXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-2-31-20(27)16-32-22-24-23-21(26(22)18-6-4-3-5-7-18)17-8-10-19(11-9-17)33(28,29)25-12-14-30-15-13-25/h3-11H,2,12-16H2,1H3.
What are the key properties of ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 488.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 648726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).