methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate

C8H12N4O3 — CID 43423963

IUPACmethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate
SMILESCOC(=O)CNC(=O)C(C)n1cncn1
InChIInChI=1S/C8H12N4O3/c1-6(12-5-9-4-11-12)8(14)10-3-7(13)15-2/h4-6H,3H2,1-2H3,(H,10,14)
InChIKeyDDFMDROVVHMIPV-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.87
Rot. Bonds4

About methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate

methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate (PubChem CID 43423963) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate
PubChem CID43423963
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Namemethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate
SMILESCOC(=O)CNC(=O)C(C)n1cncn1
InChIInChI=1S/C8H12N4O3/c1-6(12-5-9-4-11-12)8(14)10-3-7(13)15-2/h4-6H,3H2,1-2H3,(H,10,14)
InChIKeyDDFMDROVVHMIPV-UHFFFAOYSA-N
XLogP-0.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate?
The IUPAC name of methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate (CID 43423963) is methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate.
What is the SMILES notation for methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate?
The canonical SMILES for methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate is COC(=O)CNC(=O)C(C)n1cncn1.
What is the InChIKey of methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate?
The InChIKey is DDFMDROVVHMIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6(12-5-9-4-11-12)8(14)10-3-7(13)15-2/h4-6H,3H2,1-2H3,(H,10,14).
What are the key properties of methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate?
methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate has a molecular weight of 212.21 g/mol, XLogP of -0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate is sourced from PubChem (CID 43423963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).