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

C18H18N4O4S2 — CID 166594890

IUPACethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H18N4O4S2/c1-2-26-16(23)12-27-18-21-20-17(13-6-4-3-5-7-13)22(18)14-8-10-15(11-9-14)28(19,24)25/h3-11H,2,12H2,1H3,(H2,19,24,25)
InChIKeyHLCSGONUYNZUHM-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.24
Rot. Bonds7

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

ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 166594890) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID166594890
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Nameethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H18N4O4S2/c1-2-26-16(23)12-27-18-21-20-17(13-6-4-3-5-7-13)22(18)14-8-10-15(11-9-14)28(19,24)25/h3-11H,2,12H2,1H3,(H2,19,24,25)
InChIKeyHLCSGONUYNZUHM-UHFFFAOYSA-N
XLogP2.24
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594904
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135341195
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
ethyl 2-[[4,5-bis(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123526
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide
CID 166594897
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 2489426
ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2517582
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 166594890) is ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HLCSGONUYNZUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-2-26-16(23)12-27-18-21-20-17(13-6-4-3-5-7-13)22(18)14-8-10-15(11-9-14)28(19,24)25/h3-11H,2,12H2,1H3,(H2,19,24,25).
What are the key properties of ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 418.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 166594890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).