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

C15H21N3O3S — CID 652188

IUPACethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCn1c(SCC(=O)OCC)nnc1-c1ccoc1C
InChIInChI=1S/C15H21N3O3S/c1-4-6-8-18-14(12-7-9-21-11(12)3)16-17-15(18)22-10-13(19)20-5-2/h7,9H,4-6,8,10H2,1-3H3
InChIKeyFKAGWPVGPKMWJG-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.30
Rot. Bonds8

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

ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 652188) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID652188
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCn1c(SCC(=O)OCC)nnc1-c1ccoc1C
InChIInChI=1S/C15H21N3O3S/c1-4-6-8-18-14(12-7-9-21-11(12)3)16-17-15(18)22-10-13(19)20-5-2/h7,9H,4-6,8,10H2,1-3H3
InChIKeyFKAGWPVGPKMWJG-UHFFFAOYSA-N
XLogP3.30
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 652188) is ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCCCn1c(SCC(=O)OCC)nnc1-c1ccoc1C.
What is the InChIKey of ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FKAGWPVGPKMWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-4-6-8-18-14(12-7-9-21-11(12)3)16-17-15(18)22-10-13(19)20-5-2/h7,9H,4-6,8,10H2,1-3H3.
What are the key properties of ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 323.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 652188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).