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

C9H16N4O3S — CID 55129083

IUPACethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(CSc1n[nH]c(=O)n1C)NC
InChIInChI=1S/C9H16N4O3S/c1-4-16-7(14)6(10-2)5-17-9-12-11-8(15)13(9)3/h6,10H,4-5H2,1-3H3,(H,11,15)
InChIKeyRMQOHDFXRUTKDS-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.65
Rot. Bonds6

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

ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 55129083) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID55129083
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Nameethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(CSc1n[nH]c(=O)n1C)NC
InChIInChI=1S/C9H16N4O3S/c1-4-16-7(14)6(10-2)5-17-9-12-11-8(15)13(9)3/h6,10H,4-5H2,1-3H3,(H,11,15)
InChIKeyRMQOHDFXRUTKDS-UHFFFAOYSA-N
XLogP-0.65
TPSA89.01 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 ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 55129083) is ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)C(CSc1n[nH]c(=O)n1C)NC.
What is the InChIKey of ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is RMQOHDFXRUTKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-4-16-7(14)6(10-2)5-17-9-12-11-8(15)13(9)3/h6,10H,4-5H2,1-3H3,(H,11,15).
What are the key properties of ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 260.32 g/mol, XLogP of -0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 55129083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).