ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

C10H12N4O3S — CID 134086970

IUPACethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1nc2nc(SC)[nH]n2c(=O)c1C
InChIInChI=1S/C10H12N4O3S/c1-4-17-8(16)6-5(2)7(15)14-9(11-6)12-10(13-14)18-3/h4H2,1-3H3,(H,11,12,13)
InChIKeyDBGNQWCMNLPJPM-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.62
Rot. Bonds3

About ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 134086970) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID134086970
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Nameethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1nc2nc(SC)[nH]n2c(=O)c1C
InChIInChI=1S/C10H12N4O3S/c1-4-17-8(16)6-5(2)7(15)14-9(11-6)12-10(13-14)18-3/h4H2,1-3H3,(H,11,12,13)
InChIKeyDBGNQWCMNLPJPM-UHFFFAOYSA-N
XLogP0.62
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-7-oxo-2,3-dihydro-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 134863844
ethyl 5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 114514372
ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 15549755
ethyl 8-carbamothioyl-2-oxo-1H-[1,2,4]triazino[2,3-a]benzimidazole-3-carboxylate
CID 82562479
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
ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 90417375
ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
CID 13479938
CID 177047247
CID 177047247
ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 123236385
ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1377800
ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate
CID 118655212

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate (CID 134086970) is ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1nc2nc(SC)[nH]n2c(=O)c1C.
What is the InChIKey of ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is DBGNQWCMNLPJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-4-17-8(16)6-5(2)7(15)14-9(11-6)12-10(13-14)18-3/h4H2,1-3H3,(H,11,12,13).
What are the key properties of ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 268.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 134086970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).