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

C15H15N5O2S — CID 10019461

IUPACethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1c(SC)nc(N)n2c(-c3ccccc3)nnc12
InChIInChI=1S/C15H15N5O2S/c1-3-22-14(21)10-12-19-18-11(9-7-5-4-6-8-9)20(12)15(16)17-13(10)23-2/h4-8H,3H2,1-2H3,(H2,16,17)
InChIKeyAUGMDJAVFRYBJR-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.27
Rot. Bonds4

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

ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate (PubChem CID 10019461) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
PubChem CID10019461
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Nameethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1c(SC)nc(N)n2c(-c3ccccc3)nnc12
InChIInChI=1S/C15H15N5O2S/c1-3-22-14(21)10-12-19-18-11(9-7-5-4-6-8-9)20(12)15(16)17-13(10)23-2/h4-8H,3H2,1-2H3,(H2,16,17)
InChIKeyAUGMDJAVFRYBJR-UHFFFAOYSA-N
XLogP2.27
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate (CID 10019461) is ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate is CCOC(=O)c1c(SC)nc(N)n2c(-c3ccccc3)nnc12.
What is the InChIKey of ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate?
The InChIKey is AUGMDJAVFRYBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-3-22-14(21)10-12-19-18-11(9-7-5-4-6-8-9)20(12)15(16)17-13(10)23-2/h4-8H,3H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate?
ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 2.27, 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-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 10019461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).