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

C11H20N4O3S — CID 55128988

IUPACmethyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(C)(CSc1n[nH]c(=O)n1C)C(=O)OC
InChIInChI=1S/C11H20N4O3S/c1-5-6-12-11(2,8(16)18-4)7-19-10-14-13-9(17)15(10)3/h12H,5-7H2,1-4H3,(H,13,17)
InChIKeyGGNPVIVEVBRKAO-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.13
Rot. Bonds7

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

methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate (PubChem CID 55128988) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
PubChem CID55128988
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Namemethyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(C)(CSc1n[nH]c(=O)n1C)C(=O)OC
InChIInChI=1S/C11H20N4O3S/c1-5-6-12-11(2,8(16)18-4)7-19-10-14-13-9(17)15(10)3/h12H,5-7H2,1-4H3,(H,13,17)
InChIKeyGGNPVIVEVBRKAO-UHFFFAOYSA-N
XLogP0.13
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 ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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
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
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanoate
CID 55128724
methyl 2-amino-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 55128815
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
methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55128909
methyl 2-(ethylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129001
methyl 2-(cyclopropylamino)-2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129034
2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55129035
methyl 2-amino-2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129049

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The IUPAC name of methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate (CID 55128988) is methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The canonical SMILES for methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate is CCCNC(C)(CSc1n[nH]c(=O)n1C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The InChIKey is GGNPVIVEVBRKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-5-6-12-11(2,8(16)18-4)7-19-10-14-13-9(17)15(10)3/h12H,5-7H2,1-4H3,(H,13,17).
What are the key properties of methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
methyl 2-methyl-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, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate is sourced from PubChem (CID 55128988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).