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

C18H17N5O4S2 — CID 39976942

About 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

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 (PubChem CID 39976942) has the molecular formula C18H17N5O4S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 39976942
• Molecular Formula: C18H17N5O4S2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.07
• IUPAC Name: 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
• SMILES: CCOC(=O)Cc1nnc(SCc2noc(-c3ccsc3)n2)n1Cc1ccco1
• InChI: InChI=1S/C18H17N5O4S2/c1-2-25-16(24)8-15-20-21-18(23(15)9-13-4-3-6-26-13)29-11-14-19-17(27-22-14)12-5-7-28-10-12/h3-7,10H,2,8-9,11H2,1H3
• InChIKey: ZEMNIXXZKKYCIG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 109.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)Cc1nnc(SCc2noc(-c3ccsc3)n2)n1Cc1ccco1.

What is the InChIKey of 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?

The InChIKey is ZEMNIXXZKKYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S2/c1-2-25-16(24)8-15-20-21-18(23(15)9-13-4-3-6-26-13)29-11-14-19-17(27-22-14)12-5-7-28-10-12/h3-7,10H,2,8-9,11H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 431.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 39976942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).