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

C9H11N5O2S — CID 2774832

IUPACethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SC)nn2c1N
InChIInChI=1S/C9H11N5O2S/c1-3-16-7(15)5-4-11-8-12-9(17-2)13-14(8)6(5)10/h4H,3,10H2,1-2H3
InChIKeyGULODKWZYHQFFL-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.61
Rot. Bonds3

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

ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2774832) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2774832
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Nameethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SC)nn2c1N
InChIInChI=1S/C9H11N5O2S/c1-3-16-7(15)5-4-11-8-12-9(17-2)13-14(8)6(5)10/h4H,3,10H2,1-2H3
InChIKeyGULODKWZYHQFFL-UHFFFAOYSA-N
XLogP0.61
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2774832) is ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(SC)nn2c1N.
What is the InChIKey of ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GULODKWZYHQFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-3-16-7(15)5-4-11-8-12-9(17-2)13-14(8)6(5)10/h4H,3,10H2,1-2H3.
What are the key properties of ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 253.29 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2774832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).