methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate

C10H13N5O3 — CID 66283154

IUPACmethyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C10H13N5O3/c1-5(9(16)18-3)11-7-4-8-13-14-10(17)15(8)6(2)12-7/h4-5,11H,1-3H3,(H,14,17)
InChIKeyKVQXGOCFSLMZLU-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.30
Rot. Bonds3

About methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate

methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate (PubChem CID 66283154) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate
PubChem CID66283154
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C10H13N5O3/c1-5(9(16)18-3)11-7-4-8-13-14-10(17)15(8)6(2)12-7/h4-5,11H,1-3H3,(H,14,17)
InChIKeyKVQXGOCFSLMZLU-UHFFFAOYSA-N
XLogP-0.30
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate?
The IUPAC name of methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate (CID 66283154) is methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate is COC(=O)C(C)Nc1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate?
The InChIKey is KVQXGOCFSLMZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-5(9(16)18-3)11-7-4-8-13-14-10(17)15(8)6(2)12-7/h4-5,11H,1-3H3,(H,14,17).
What are the key properties of methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate?
methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate has a molecular weight of 251.25 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanoate is sourced from PubChem (CID 66283154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).