2-(5-formyltriazol-1-yl)propanoic acid

C6H7N3O3 — CID 87566891

IUPAC2-(5-formyltriazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1nncc1C=O
InChIInChI=1S/C6H7N3O3/c1-4(6(11)12)9-5(3-10)2-7-8-9/h2-4H,1H3,(H,11,12)
InChIKeyNEJUACLPHSZNCB-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.26
Rot. Bonds3

About 2-(5-formyltriazol-1-yl)propanoic acid

2-(5-formyltriazol-1-yl)propanoic acid (PubChem CID 87566891) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-(5-formyltriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-formyltriazol-1-yl)propanoic acid
PubChem CID87566891
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name2-(5-formyltriazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1nncc1C=O
InChIInChI=1S/C6H7N3O3/c1-4(6(11)12)9-5(3-10)2-7-8-9/h2-4H,1H3,(H,11,12)
InChIKeyNEJUACLPHSZNCB-UHFFFAOYSA-N
XLogP-0.26
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-formyltriazol-1-yl)propanoic acid?
The IUPAC name of 2-(5-formyltriazol-1-yl)propanoic acid (CID 87566891) is 2-(5-formyltriazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-formyltriazol-1-yl)propanoic acid?
The canonical SMILES for 2-(5-formyltriazol-1-yl)propanoic acid is CC(C(=O)O)n1nncc1C=O.
What is the InChIKey of 2-(5-formyltriazol-1-yl)propanoic acid?
The InChIKey is NEJUACLPHSZNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-4(6(11)12)9-5(3-10)2-7-8-9/h2-4H,1H3,(H,11,12).
What are the key properties of 2-(5-formyltriazol-1-yl)propanoic acid?
2-(5-formyltriazol-1-yl)propanoic acid has a molecular weight of 169.14 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyltriazol-1-yl)propanoic acid is sourced from PubChem (CID 87566891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).