2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid

C11H10N4O3 — CID 163506907

IUPAC2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid
SMILES[H]/N=C/c1n[nH]nc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H10N4O3/c12-5-9-11(14-15-13-9)7-1-3-8(4-2-7)18-6-10(16)17/h1-5,12H,6H2,(H,16,17)(H,13,14,15)/b12-5+
InChIKeyCZHYSXWMCYYMEA-LFYBBSHMSA-N
MW246.23 g/mol
LogP0.93
Rot. Bonds5

About 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid

2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid (PubChem CID 163506907) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid
PubChem CID163506907
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid
SMILES[H]/N=C/c1n[nH]nc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H10N4O3/c12-5-9-11(14-15-13-9)7-1-3-8(4-2-7)18-6-10(16)17/h1-5,12H,6H2,(H,16,17)(H,13,14,15)/b12-5+
InChIKeyCZHYSXWMCYYMEA-LFYBBSHMSA-N
XLogP0.93
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid (CID 163506907) is 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid is [H]/N=C/c1n[nH]nc1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid?
The InChIKey is CZHYSXWMCYYMEA-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-5-9-11(14-15-13-9)7-1-3-8(4-2-7)18-6-10(16)17/h1-5,12H,6H2,(H,16,17)(H,13,14,15)/b12-5+.
What are the key properties of 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid?
2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid has a molecular weight of 246.23 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methanimidoyl-2H-triazol-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 163506907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).