methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate

C10H14N4O5S — CID 107785538

IUPACmethyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1nc(=O)c(=O)[nH]n1C)NC(C)=O
InChIInChI=1S/C10H14N4O5S/c1-5(15)11-6(9(18)19-3)4-20-10-12-7(16)8(17)13-14(10)2/h6H,4H2,1-3H3,(H,11,15)(H,13,17)
InChIKeyHENPMBFHMTZDHI-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.76
Rot. Bonds5

About methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate

methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate (PubChem CID 107785538) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate
PubChem CID107785538
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Namemethyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1nc(=O)c(=O)[nH]n1C)NC(C)=O
InChIInChI=1S/C10H14N4O5S/c1-5(15)11-6(9(18)19-3)4-20-10-12-7(16)8(17)13-14(10)2/h6H,4H2,1-3H3,(H,11,15)(H,13,17)
InChIKeyHENPMBFHMTZDHI-UHFFFAOYSA-N
XLogP-1.76
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate with MolForge

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Related Compounds

3-(3-amino-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786085
methyl 2-acetamido-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 65443398
3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785548
methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
CID 65441814
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 114001469
methyl 2-acetamido-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602579
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786291
3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786321
ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 107786665
3-[3-(ethylamino)-2-methylpropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786431
3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784471
3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784548

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate (CID 107785538) is methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate is COC(=O)C(CSc1nc(=O)c(=O)[nH]n1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate?
The InChIKey is HENPMBFHMTZDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c1-5(15)11-6(9(18)19-3)4-20-10-12-7(16)8(17)13-14(10)2/h6H,4H2,1-3H3,(H,11,15)(H,13,17).
What are the key properties of methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate?
methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate has a molecular weight of 302.31 g/mol, XLogP of -1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 107785538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).