ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate

C17H18N4O5S — CID 663448

IUPACethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIInChI=1S/C17H18N4O5S/c1-2-24-15(23)9-18-14(22)11-27-17-20-19-16(13-6-4-8-26-13)21(17)10-12-5-3-7-25-12/h3-8H,2,9-11H2,1H3,(H,18,22)
InChIKeyWBZMDMLWRBHWGK-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.95
Rot. Bonds9

About ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 663448) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
PubChem CID663448
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Nameethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIInChI=1S/C17H18N4O5S/c1-2-24-15(23)9-18-14(22)11-27-17-20-19-16(13-6-4-8-26-13)21(17)10-12-5-3-7-25-12/h3-8H,2,9-11H2,1H3,(H,18,22)
InChIKeyWBZMDMLWRBHWGK-UHFFFAOYSA-N
XLogP1.95
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857112
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-{[4-(2-furylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 829924
2-[[4-(Furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 857158
2-(4-Ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857603
1-Azepan-1-yl-2-(5-furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 860181
N-Cyclopentyl-2-[5-furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3181289
2-[5-Furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 3214961
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4791375
N-cyclopropyl-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465049
2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6498042
N-cyclohexyl-2-{[5-(furan-2-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6500235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (CID 663448) is ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is WBZMDMLWRBHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-2-24-15(23)9-18-14(22)11-27-17-20-19-16(13-6-4-8-26-13)21(17)10-12-5-3-7-25-12/h3-8H,2,9-11H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 390.42 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).