methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate

C8H12N4O3 — CID 79807376

IUPACmethyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)Cn1ccnn1
InChIInChI=1S/C8H12N4O3/c1-15-8(14)2-3-9-7(13)6-12-5-4-10-11-12/h4-5H,2-3,6H2,1H3,(H,9,13)
InChIKeyWOJXRDRPJBYUCE-UHFFFAOYSA-N
MW212.21 g/mol
LogP-1.04
Rot. Bonds5

About methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate

methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate (PubChem CID 79807376) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate
PubChem CID79807376
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Namemethyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)Cn1ccnn1
InChIInChI=1S/C8H12N4O3/c1-15-8(14)2-3-9-7(13)6-12-5-4-10-11-12/h4-5H,2-3,6H2,1H3,(H,9,13)
InChIKeyWOJXRDRPJBYUCE-UHFFFAOYSA-N
XLogP-1.04
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate (CID 79807376) is methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate is COC(=O)CCNC(=O)Cn1ccnn1.
What is the InChIKey of methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate?
The InChIKey is WOJXRDRPJBYUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-15-8(14)2-3-9-7(13)6-12-5-4-10-11-12/h4-5H,2-3,6H2,1H3,(H,9,13).
What are the key properties of methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate?
methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate has a molecular weight of 212.21 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 79807376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).