ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H17FN4O4S2 — CID 166594904

IUPACethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H17FN4O4S2/c1-2-27-16(24)11-28-18-22-21-17(12-3-5-13(19)6-4-12)23(18)14-7-9-15(10-8-14)29(20,25)26/h3-10H,2,11H2,1H3,(H2,20,25,26)
InChIKeyIKPISPNFLDGSJO-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.38
Rot. Bonds7

About ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 166594904) has the molecular formula C18H17FN4O4S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID166594904
Molecular FormulaC18H17FN4O4S2
Molecular Weight436.49 g/mol
Exact Mass436.07
IUPAC Nameethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H17FN4O4S2/c1-2-27-16(24)11-28-18-22-21-17(12-3-5-13(19)6-4-12)23(18)14-7-9-15(10-8-14)29(20,25)26/h3-10H,2,11H2,1H3,(H2,20,25,26)
InChIKeyIKPISPNFLDGSJO-UHFFFAOYSA-N
XLogP2.38
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890
methyl 2-[[4-(4-fluorophenyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1154695
4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide
CID 166594897
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18288772
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678
(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7256920
N,N-diethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154337
(2-amino-2-oxo-1-phenylethyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16592854
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520397
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16518564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 166594904) is ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IKPISPNFLDGSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S2/c1-2-27-16(24)11-28-18-22-21-17(12-3-5-13(19)6-4-12)23(18)14-7-9-15(10-8-14)29(20,25)26/h3-10H,2,11H2,1H3,(H2,20,25,26).
What are the key properties of ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 436.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 166594904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).