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

C9H16N4O3S — CID 55128676

IUPACmethyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
SMILESCCn1c(SCC(C)(N)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C9H16N4O3S/c1-4-13-7(15)11-12-8(13)17-5-9(2,10)6(14)16-3/h4-5,10H2,1-3H3,(H,11,15)
InChIKeyHTHUUVZKGZQDJL-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.43
Rot. Bonds5

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

methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate (PubChem CID 55128676) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
PubChem CID55128676
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Namemethyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate
SMILESCCn1c(SCC(C)(N)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C9H16N4O3S/c1-4-13-7(15)11-12-8(13)17-5-9(2,10)6(14)16-3/h4-5,10H2,1-3H3,(H,11,15)
InChIKeyHTHUUVZKGZQDJL-UHFFFAOYSA-N
XLogP-0.43
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
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-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate (CID 55128676) is methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate is CCn1c(SCC(C)(N)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is HTHUUVZKGZQDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-4-13-7(15)11-12-8(13)17-5-9(2,10)6(14)16-3/h4-5,10H2,1-3H3,(H,11,15).
What are the key properties of methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate?
methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 260.32 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 55128676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).