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

C11H13N3O3S — CID 653710

IUPACethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C11H13N3O3S/c1-3-16-9(15)7-18-11-13-12-10(14(11)2)8-5-4-6-17-8/h4-6H,3,7H2,1-2H3
InChIKeyVPDRAYIUSPPJCI-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.73
Rot. Bonds5

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

ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 653710) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID653710
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Nameethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C11H13N3O3S/c1-3-16-9(15)7-18-11-13-12-10(14(11)2)8-5-4-6-17-8/h4-6H,3,7H2,1-2H3
InChIKeyVPDRAYIUSPPJCI-UHFFFAOYSA-N
XLogP1.73
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 653710) is ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccco2)n1C.
What is the InChIKey of ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VPDRAYIUSPPJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-3-16-9(15)7-18-11-13-12-10(14(11)2)8-5-4-6-17-8/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 267.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 653710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).