methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate

C12H17N5O3 — CID 62010789

IUPACmethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C12H17N5O3/c1-3-4-16(7-11(19)20-2)6-9-5-10(18)17-12(15-9)13-8-14-17/h5,8H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyYCRKUHLPLHWDMO-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.20
Rot. Bonds6

About methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate

methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate (PubChem CID 62010789) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate
PubChem CID62010789
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Namemethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C12H17N5O3/c1-3-4-16(7-11(19)20-2)6-9-5-10(18)17-12(15-9)13-8-14-17/h5,8H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyYCRKUHLPLHWDMO-UHFFFAOYSA-N
XLogP-0.20
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate?
The IUPAC name of methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate (CID 62010789) is methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate is CCCN(CC(=O)OC)Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate?
The InChIKey is YCRKUHLPLHWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-3-4-16(7-11(19)20-2)6-9-5-10(18)17-12(15-9)13-8-14-17/h5,8H,3-4,6-7H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate?
methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate has a molecular weight of 279.30 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate is sourced from PubChem (CID 62010789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).