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

C12H12N4O3S — CID 728586

IUPACbenzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate
SMILESO=C(CNc1n[nH]c(=S)[nH]c1=O)OCc1ccccc1
InChIInChI=1S/C12H12N4O3S/c17-9(19-7-8-4-2-1-3-5-8)6-13-10-11(18)14-12(20)16-15-10/h1-5H,6-7H2,(H,13,15)(H2,14,16,18,20)
InChIKeyWMSNTBKZKIFHHK-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.98
Rot. Bonds5

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

benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate (PubChem CID 728586) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate
PubChem CID728586
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Namebenzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate
SMILESO=C(CNc1n[nH]c(=S)[nH]c1=O)OCc1ccccc1
InChIInChI=1S/C12H12N4O3S/c17-9(19-7-8-4-2-1-3-5-8)6-13-10-11(18)14-12(20)16-15-10/h1-5H,6-7H2,(H,13,15)(H2,14,16,18,20)
InChIKeyWMSNTBKZKIFHHK-UHFFFAOYSA-N
XLogP0.98
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate with MolForge

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Related Compounds

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benzyl 2-[(2-phenylacetyl)amino]acetate
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benzyl propanoate;hydrochloride
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benzyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetate
CID 118525620
benzyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]acetate
CID 11460698
benzyl 2-aminoacetate
CID 122130027
benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate
CID 27711358
[2-(sulfinatoamino)acetyl]oxymethylbenzene
CID 57164344
benzyl 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]acetate
CID 31068036
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate?
The IUPAC name of benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate (CID 728586) is benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate.
What is the SMILES notation for benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate?
The canonical SMILES for benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate is O=C(CNc1n[nH]c(=S)[nH]c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate?
The InChIKey is WMSNTBKZKIFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-9(19-7-8-4-2-1-3-5-8)6-13-10-11(18)14-12(20)16-15-10/h1-5H,6-7H2,(H,13,15)(H2,14,16,18,20).
What are the key properties of benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate?
benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate has a molecular weight of 292.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate is sourced from PubChem (CID 728586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).