2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid

C9H13N5O4 — CID 43465508

IUPAC2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCn1ccnn1
InChIInChI=1S/C9H13N5O4/c15-7(1-3-14-4-2-12-13-14)10-5-8(16)11-6-9(17)18/h2,4H,1,3,5-6H2,(H,10,15)(H,11,16)(H,17,18)
InChIKeyPNGAOKHQIOWCAF-UHFFFAOYSA-N
MW255.23 g/mol
LogP-2.01
Rot. Bonds7

About 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid

2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid (PubChem CID 43465508) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid
PubChem CID43465508
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCn1ccnn1
InChIInChI=1S/C9H13N5O4/c15-7(1-3-14-4-2-12-13-14)10-5-8(16)11-6-9(17)18/h2,4H,1,3,5-6H2,(H,10,15)(H,11,16)(H,17,18)
InChIKeyPNGAOKHQIOWCAF-UHFFFAOYSA-N
XLogP-2.01
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid (CID 43465508) is 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CCn1ccnn1.
What is the InChIKey of 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid?
The InChIKey is PNGAOKHQIOWCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c15-7(1-3-14-4-2-12-13-14)10-5-8(16)11-6-9(17)18/h2,4H,1,3,5-6H2,(H,10,15)(H,11,16)(H,17,18).
What are the key properties of 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid?
2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid has a molecular weight of 255.23 g/mol, XLogP of -2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(triazol-1-yl)propanoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 43465508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).