methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate

C9H16N4O2 — CID 62118650

IUPACmethyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1nncn1C
InChIInChI=1S/C9H16N4O2/c1-6(8-12-10-5-13(8)3)11-7(2)9(14)15-4/h5-7,11H,1-4H3
InChIKeyPUYOQUMHHLGOSP-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.03
Rot. Bonds4

About methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate

methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate (PubChem CID 62118650) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
PubChem CID62118650
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Namemethyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1nncn1C
InChIInChI=1S/C9H16N4O2/c1-6(8-12-10-5-13(8)3)11-7(2)9(14)15-4/h5-7,11H,1-4H3
InChIKeyPUYOQUMHHLGOSP-UHFFFAOYSA-N
XLogP0.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate?
The IUPAC name of methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate (CID 62118650) is methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate?
The canonical SMILES for methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate is COC(=O)C(C)NC(C)c1nncn1C.
What is the InChIKey of methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate?
The InChIKey is PUYOQUMHHLGOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-6(8-12-10-5-13(8)3)11-7(2)9(14)15-4/h5-7,11H,1-4H3.
What are the key properties of methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate?
methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate has a molecular weight of 212.25 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate is sourced from PubChem (CID 62118650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).