ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate

C12H17N5O2S — CID 10402249

IUPACethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1c(SC)nc(N)n2c(C(C)C)nnc12
InChIInChI=1S/C12H17N5O2S/c1-5-19-11(18)7-9-16-15-8(6(2)3)17(9)12(13)14-10(7)20-4/h6H,5H2,1-4H3,(H2,13,14)
InChIKeyUEAFIECIJKWSJD-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.73
Rot. Bonds4

About ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate

ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate (PubChem CID 10402249) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
PubChem CID10402249
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Nameethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1c(SC)nc(N)n2c(C(C)C)nnc12
InChIInChI=1S/C12H17N5O2S/c1-5-19-11(18)7-9-16-15-8(6(2)3)17(9)12(13)14-10(7)20-4/h6H,5H2,1-4H3,(H2,13,14)
InChIKeyUEAFIECIJKWSJD-UHFFFAOYSA-N
XLogP1.73
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 10019461
ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate
CID 122442157
ethyl 5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 101384710
ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate
CID 10403419
ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
CID 2736409
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
CID 13479938
diethyl 2-amino-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102239311
ethyl 5-amino-2-ethyl-1-(2-methoxypropyl)imidazole-4-carboxylate
CID 102700414
ethyl 5-hydrazinyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 91666122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate (CID 10402249) is ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate is CCOC(=O)c1c(SC)nc(N)n2c(C(C)C)nnc12.
What is the InChIKey of ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate?
The InChIKey is UEAFIECIJKWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-5-19-11(18)7-9-16-15-8(6(2)3)17(9)12(13)14-10(7)20-4/h6H,5H2,1-4H3,(H2,13,14).
What are the key properties of ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate?
ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate has a molecular weight of 295.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 10402249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).