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

C11H17N3O2S — CID 19716650

IUPACethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESC=CCn1c(CC)nnc1SCC(=O)OCC
InChIInChI=1S/C11H17N3O2S/c1-4-7-14-9(5-2)12-13-11(14)17-8-10(15)16-6-3/h4H,1,5-8H2,2-3H3
InChIKeyVNMAANPLONDAJG-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.68
Rot. Bonds7

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

ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 19716650) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID19716650
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESC=CCn1c(CC)nnc1SCC(=O)OCC
InChIInChI=1S/C11H17N3O2S/c1-4-7-14-9(5-2)12-13-11(14)17-8-10(15)16-6-3/h4H,1,5-8H2,2-3H3
InChIKeyVNMAANPLONDAJG-UHFFFAOYSA-N
XLogP1.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17136573
ethyl 2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19632288
ethyl 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 21166153
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
ethyl 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17305411
ethyl 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17262856
ethyl 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637464
ethyl 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2879844
2-[[4-(4-ethoxy-4-oxobutyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64580107
ethyl 2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17307526
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 19716650) is ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate is C=CCn1c(CC)nnc1SCC(=O)OCC.
What is the InChIKey of ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is VNMAANPLONDAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-4-7-14-9(5-2)12-13-11(14)17-8-10(15)16-6-3/h4H,1,5-8H2,2-3H3.
What are the key properties of ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 255.34 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 19716650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).