methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate

C7H10N4O3S — CID 2787152

IUPACmethyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H10N4O3S/c1-3(6(13)14-2)8-4-5(12)9-7(15)11-10-4/h3H,1-2H3,(H,8,10)(H2,9,11,12,15)
InChIKeyLFMGWEOWDALJJD-UHFFFAOYSA-N
MW230.25 g/mol
LogP-0.20
Rot. Bonds3

About methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate

methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate (PubChem CID 2787152) has the molecular formula C7H10N4O3S and a molecular weight of 230.25 g/mol. Its IUPAC name is methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate
PubChem CID2787152
Molecular FormulaC7H10N4O3S
Molecular Weight230.25 g/mol
Exact Mass230.05
IUPAC Namemethyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H10N4O3S/c1-3(6(13)14-2)8-4-5(12)9-7(15)11-10-4/h3H,1-2H3,(H,8,10)(H2,9,11,12,15)
InChIKeyLFMGWEOWDALJJD-UHFFFAOYSA-N
XLogP-0.20
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate?
The IUPAC name of methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate (CID 2787152) is methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate is COC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate?
The InChIKey is LFMGWEOWDALJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3S/c1-3(6(13)14-2)8-4-5(12)9-7(15)11-10-4/h3H,1-2H3,(H,8,10)(H2,9,11,12,15).
What are the key properties of methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate?
methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate has a molecular weight of 230.25 g/mol, XLogP of -0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate is sourced from PubChem (CID 2787152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).