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

C18H17FN4O4S — CID 2159421

IUPACethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O4S/c1-2-26-16(24)11-28-18-22-21-15(10-20-17(25)14-4-3-9-27-14)23(18)13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,25)
InChIKeyOUYQYDHZGBJMPJ-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.58
Rot. Bonds8

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

ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159421) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159421
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Nameethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O4S/c1-2-26-16(24)11-28-18-22-21-15(10-20-17(25)14-4-3-9-27-14)23(18)13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,25)
InChIKeyOUYQYDHZGBJMPJ-UHFFFAOYSA-N
XLogP2.58
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-[[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)acetamide
CID 1080944
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
N-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N'-methylurea
CID 990336
2-[5-Furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 3214961
Ethyl 2-(5-(2-furyl)-4-phenyl-1,2,4-triazol-3-ylthio)acetate
CID 736528
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1040306
N-({5-[(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)-2-furamide
CID 2215407
N-[4-(Dimethylamino)phenyl]-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1081731
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 1045572
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(2-methoxyphenyl)acetamide
CID 663014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159421) is ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OUYQYDHZGBJMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c1-2-26-16(24)11-28-18-22-21-15(10-20-17(25)14-4-3-9-27-14)23(18)13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,25).
What are the key properties of ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 404.42 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).