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

C11H20N4O3S — CID 55128909

IUPACmethyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCCn1c(SCC(C)(NC)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-5-6-15-9(17)13-14-10(15)19-7-11(2,12-3)8(16)18-4/h12H,5-7H2,1-4H3,(H,13,17)
InChIKeyQMPWGOAOPUOORJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.22
Rot. Bonds7

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

methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 55128909) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID55128909
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Namemethyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCCn1c(SCC(C)(NC)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-5-6-15-9(17)13-14-10(15)19-7-11(2,12-3)8(16)18-4/h12H,5-7H2,1-4H3,(H,13,17)
InChIKeyQMPWGOAOPUOORJ-UHFFFAOYSA-N
XLogP0.22
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate 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

methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 8627005
methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 40748983
2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 55128675
methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
CID 55128676
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
CID 55128677
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate
CID 55128724
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 55128771
methyl 2-amino-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 55128815
2-(ethylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 55128816
methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55128860
2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 55128908
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 55128954

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 55128909) is methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCCn1c(SCC(C)(NC)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is QMPWGOAOPUOORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-5-6-15-9(17)13-14-10(15)19-7-11(2,12-3)8(16)18-4/h12H,5-7H2,1-4H3,(H,13,17).
What are the key properties of methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 288.37 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 55128909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).