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

C18H19N3O3S — CID 648469

IUPACethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1
InChIInChI=1S/C18H19N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-10H,2,11-13H2,1H3
InChIKeyXDYACTMRIWVWLF-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.17
Rot. Bonds8

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

ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 648469) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID648469
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Nameethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1
InChIInChI=1S/C18H19N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-10H,2,11-13H2,1H3
InChIKeyXDYACTMRIWVWLF-UHFFFAOYSA-N
XLogP3.17
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 648469) is ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is XDYACTMRIWVWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-10H,2,11-13H2,1H3.
What are the key properties of ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 357.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 648469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).