3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid

C9H15N5O4 — CID 112739316

IUPAC3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H15N5O4/c15-8(16)1-3-18-4-2-10-9(17)11-5-7-12-6-13-14-7/h6H,1-5H2,(H,15,16)(H2,10,11,17)(H,12,13,14)
InChIKeyKUOUPZIVBZOZDM-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.90
Rot. Bonds8

About 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid

3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid (PubChem CID 112739316) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid
PubChem CID112739316
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H15N5O4/c15-8(16)1-3-18-4-2-10-9(17)11-5-7-12-6-13-14-7/h6H,1-5H2,(H,15,16)(H2,10,11,17)(H,12,13,14)
InChIKeyKUOUPZIVBZOZDM-UHFFFAOYSA-N
XLogP-0.90
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid?
The IUPAC name of 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid (CID 112739316) is 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid?
The canonical SMILES for 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid is O=C(O)CCOCCNC(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid?
The InChIKey is KUOUPZIVBZOZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c15-8(16)1-3-18-4-2-10-9(17)11-5-7-12-6-13-14-7/h6H,1-5H2,(H,15,16)(H2,10,11,17)(H,12,13,14).
What are the key properties of 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid?
3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid has a molecular weight of 257.25 g/mol, XLogP of -0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid is sourced from PubChem (CID 112739316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).