methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate

C9H14N4O3 — CID 55029270

IUPACmethyl 3-[3-(triazol-1-yl)propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCn1ccnn1
InChIInChI=1S/C9H14N4O3/c1-16-9(15)2-4-10-8(14)3-6-13-7-5-11-12-13/h5,7H,2-4,6H2,1H3,(H,10,14)
InChIKeyRGMRUNSVJVPTAD-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.65
Rot. Bonds6

About methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate

methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate (PubChem CID 55029270) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(triazol-1-yl)propanoylamino]propanoate
PubChem CID55029270
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Namemethyl 3-[3-(triazol-1-yl)propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCn1ccnn1
InChIInChI=1S/C9H14N4O3/c1-16-9(15)2-4-10-8(14)3-6-13-7-5-11-12-13/h5,7H,2-4,6H2,1H3,(H,10,14)
InChIKeyRGMRUNSVJVPTAD-UHFFFAOYSA-N
XLogP-0.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate (CID 55029270) is methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate is COC(=O)CCNC(=O)CCn1ccnn1.
What is the InChIKey of methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate?
The InChIKey is RGMRUNSVJVPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-16-9(15)2-4-10-8(14)3-6-13-7-5-11-12-13/h5,7H,2-4,6H2,1H3,(H,10,14).
What are the key properties of methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate?
methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate has a molecular weight of 226.24 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 55029270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).