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

C9H16N4O3S — CID 55128860

IUPACmethyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCCn1c(SCC(N)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C9H16N4O3S/c1-3-4-13-8(15)11-12-9(13)17-5-6(10)7(14)16-2/h6H,3-5,10H2,1-2H3,(H,11,15)
InChIKeyDAMBEJXAZLGBPZ-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.43
Rot. Bonds6

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

methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 55128860) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID55128860
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Namemethyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCCn1c(SCC(N)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C9H16N4O3S/c1-3-4-13-8(15)11-12-9(13)17-5-6(10)7(14)16-2/h6H,3-5,10H2,1-2H3,(H,11,15)
InChIKeyDAMBEJXAZLGBPZ-UHFFFAOYSA-N
XLogP-0.43
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 55128860) is methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCCn1c(SCC(N)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is DAMBEJXAZLGBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-3-4-13-8(15)11-12-9(13)17-5-6(10)7(14)16-2/h6H,3-5,10H2,1-2H3,(H,11,15).
What are the key properties of methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 260.32 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 55128860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).