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

C11H15N5O3 — CID 62012460

IUPACmethyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate
SMILESCOC(=O)CCN(C)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C11H15N5O3/c1-15(4-3-10(18)19-2)6-8-5-9(17)16-11(14-8)12-7-13-16/h5,7H,3-4,6H2,1-2H3,(H,12,13,14)
InChIKeyOHJWDUCINUABEP-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.59
Rot. Bonds5

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

methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate (PubChem CID 62012460) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate
PubChem CID62012460
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Namemethyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate
SMILESCOC(=O)CCN(C)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C11H15N5O3/c1-15(4-3-10(18)19-2)6-8-5-9(17)16-11(14-8)12-7-13-16/h5,7H,3-4,6H2,1-2H3,(H,12,13,14)
InChIKeyOHJWDUCINUABEP-UHFFFAOYSA-N
XLogP-0.59
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate (CID 62012460) is methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate is COC(=O)CCN(C)Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate?
The InChIKey is OHJWDUCINUABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-15(4-3-10(18)19-2)6-8-5-9(17)16-11(14-8)12-7-13-16/h5,7H,3-4,6H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate?
methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate has a molecular weight of 265.27 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]propanoate is sourced from PubChem (CID 62012460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).