ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate

C20H18ClN5O4S — CID 39976943

IUPACethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCc2noc(-c3ccccc3Cl)n2)n1Cc1ccco1
InChIInChI=1S/C20H18ClN5O4S/c1-2-28-18(27)10-17-23-24-20(26(17)11-13-6-5-9-29-13)31-12-16-22-19(30-25-16)14-7-3-4-8-15(14)21/h3-9H,2,10-12H2,1H3
InChIKeyLNXSMCLOPAOUJL-UHFFFAOYSA-N
MW459.92 g/mol
LogP4.02
Rot. Bonds9

About ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 39976943) has the molecular formula C20H18ClN5O4S and a molecular weight of 459.92 g/mol. Its IUPAC name is ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
PubChem CID39976943
Molecular FormulaC20H18ClN5O4S
Molecular Weight459.92 g/mol
Exact Mass459.08
IUPAC Nameethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCc2noc(-c3ccccc3Cl)n2)n1Cc1ccco1
InChIInChI=1S/C20H18ClN5O4S/c1-2-28-18(27)10-17-23-24-20(26(17)11-13-6-5-9-29-13)31-12-16-22-19(30-25-16)14-7-3-4-8-15(14)21/h3-9H,2,10-12H2,1H3
InChIKeyLNXSMCLOPAOUJL-UHFFFAOYSA-N
XLogP4.02
TPSA109.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-(furan-2-ylmethyl)-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 39976942
ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203822
ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203821
ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 18203827
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 60541099
3-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43056622
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661633
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43248934
5-(2-chlorophenyl)-3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661646
5-(2-chlorophenyl)-3-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661576
ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 40742465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate (CID 39976943) is ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCc2noc(-c3ccccc3Cl)n2)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is LNXSMCLOPAOUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4S/c1-2-28-18(27)10-17-23-24-20(26(17)11-13-6-5-9-29-13)31-12-16-22-19(30-25-16)14-7-3-4-8-15(14)21/h3-9H,2,10-12H2,1H3.
What are the key properties of ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 459.92 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 39976943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).