ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate

C10H13N3O3S — CID 118655212

IUPACethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate
SMILESC=CCn1nc(C(=O)OCC)c(=O)nc1SC
InChIInChI=1S/C10H13N3O3S/c1-4-6-13-10(17-3)11-8(14)7(12-13)9(15)16-5-2/h4H,1,5-6H2,2-3H3
InChIKeyPSZSYBRDYNMJGA-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.72
Rot. Bonds5

About ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate

ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate (PubChem CID 118655212) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate
PubChem CID118655212
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate
SMILESC=CCn1nc(C(=O)OCC)c(=O)nc1SC
InChIInChI=1S/C10H13N3O3S/c1-4-6-13-10(17-3)11-8(14)7(12-13)9(15)16-5-2/h4H,1,5-6H2,2-3H3
InChIKeyPSZSYBRDYNMJGA-UHFFFAOYSA-N
XLogP0.72
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-acetyl-3-methylsulfanyl-2-prop-2-enyl-1,2,4-triazin-5-one
CID 118652702
5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine
CID 15578938
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate
CID 100752742
ethyl 5-[(4-methoxyphenyl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26233457
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 66499436
dimethyl 2-prop-2-enyltriazole-4,5-dicarboxylate
CID 12027247
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
ethyl 5-chloro-1-[(3,5-difluorophenyl)methyl]-4-ethenylpyrazole-3-carboxylate
CID 156648670
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
CID 18172499
ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate
CID 100785362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate (CID 118655212) is ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate is C=CCn1nc(C(=O)OCC)c(=O)nc1SC.
What is the InChIKey of ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate?
The InChIKey is PSZSYBRDYNMJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-4-6-13-10(17-3)11-8(14)7(12-13)9(15)16-5-2/h4H,1,5-6H2,2-3H3.
What are the key properties of ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate?
ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate has a molecular weight of 255.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 118655212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).