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

C6H9N5O3 — CID 61315878

IUPAC(2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNC(=O)COC(=O)Cn1cnc(N)n1
InChIInChI=1S/C6H9N5O3/c7-4(12)2-14-5(13)1-11-3-9-6(8)10-11/h3H,1-2H2,(H2,7,12)(H2,8,10)
InChIKeyQWEHKMSCVBYJEK-UHFFFAOYSA-N
MW199.17 g/mol
LogP-2.11
Rot. Bonds4

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

(2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61315878) has the molecular formula C6H9N5O3 and a molecular weight of 199.17 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61315878
Molecular FormulaC6H9N5O3
Molecular Weight199.17 g/mol
Exact Mass199.07
IUPAC Name(2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNC(=O)COC(=O)Cn1cnc(N)n1
InChIInChI=1S/C6H9N5O3/c7-4(12)2-14-5(13)1-11-3-9-6(8)10-11/h3H,1-2H2,(H2,7,12)(H2,8,10)
InChIKeyQWEHKMSCVBYJEK-UHFFFAOYSA-N
XLogP-2.11
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61315878) is (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate is NC(=O)COC(=O)Cn1cnc(N)n1.
What is the InChIKey of (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is QWEHKMSCVBYJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3/c7-4(12)2-14-5(13)1-11-3-9-6(8)10-11/h3H,1-2H2,(H2,7,12)(H2,8,10).
What are the key properties of (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 199.17 g/mol, XLogP of -2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61315878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).