[2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate

C8H13N5O3 — CID 61316451

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCN(C)C(=O)COC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H13N5O3/c1-12(2)6(14)4-16-7(15)3-13-5-10-8(9)11-13/h5H,3-4H2,1-2H3,(H2,9,11)
InChIKeyKVIBMYZQXLNUMB-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.51
Rot. Bonds4

About [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate

[2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61316451) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61316451
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCN(C)C(=O)COC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H13N5O3/c1-12(2)6(14)4-16-7(15)3-13-5-10-8(9)11-13/h5H,3-4H2,1-2H3,(H2,9,11)
InChIKeyKVIBMYZQXLNUMB-UHFFFAOYSA-N
XLogP-1.51
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61316451) is [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate is CN(C)C(=O)COC(=O)Cn1cnc(N)n1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is KVIBMYZQXLNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-12(2)6(14)4-16-7(15)3-13-5-10-8(9)11-13/h5H,3-4H2,1-2H3,(H2,9,11).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate?
[2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 227.22 g/mol, XLogP of -1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61316451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).