ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate

C7H10N4O2S — CID 13479938

IUPACethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(SC)nc1N
InChIInChI=1S/C7H10N4O2S/c1-3-13-6(12)4-5(8)9-7(14-2)11-10-4/h3H2,1-2H3,(H2,8,9,11)
InChIKeyXJCBTOVGYMXJDR-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.35
Rot. Bonds3

About ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate

ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate (PubChem CID 13479938) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
PubChem CID13479938
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(SC)nc1N
InChIInChI=1S/C7H10N4O2S/c1-3-13-6(12)4-5(8)9-7(14-2)11-10-4/h3H2,1-2H3,(H2,8,9,11)
InChIKeyXJCBTOVGYMXJDR-UHFFFAOYSA-N
XLogP0.35
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid
CID 23446130
ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 66499436
ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
CID 90308818
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
CID 161067921
ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 168916827
ethyl 2-amino-5-fluoropyrimidine-4-carboxylate
CID 130019307
ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 69277954
ethyl 2,6-diaminopyridine-3-carboxylate
CID 58784252
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate
CID 12999150

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate (CID 13479938) is ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(SC)nc1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate?
The InChIKey is XJCBTOVGYMXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-3-13-6(12)4-5(8)9-7(14-2)11-10-4/h3H2,1-2H3,(H2,8,9,11).
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate has a molecular weight of 214.25 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 13479938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).