ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate

C11H20N4O3S — CID 55129084

IUPACethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(CSc1n[nH]c(=O)n1C)C(=O)OCC
InChIInChI=1S/C11H20N4O3S/c1-4-6-12-8(9(16)18-5-2)7-19-11-14-13-10(17)15(11)3/h8,12H,4-7H2,1-3H3,(H,13,17)
InChIKeyWBKYYGCLGOPIEZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.13
Rot. Bonds8

About ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate

ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate (PubChem CID 55129084) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
PubChem CID55129084
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Nameethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(CSc1n[nH]c(=O)n1C)C(=O)OCC
InChIInChI=1S/C11H20N4O3S/c1-4-6-12-8(9(16)18-5-2)7-19-11-14-13-10(17)15(11)3/h8,12H,4-7H2,1-3H3,(H,13,17)
InChIKeyWBKYYGCLGOPIEZ-UHFFFAOYSA-N
XLogP0.13
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate (CID 55129084) is ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate is CCCNC(CSc1n[nH]c(=O)n1C)C(=O)OCC.
What is the InChIKey of ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The InChIKey is WBKYYGCLGOPIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-4-6-12-8(9(16)18-5-2)7-19-11-14-13-10(17)15(11)3/h8,12H,4-7H2,1-3H3,(H,13,17).
What are the key properties of ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate has a molecular weight of 288.37 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate is sourced from PubChem (CID 55129084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).