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

C12H12N4O3 — CID 142911083

IUPAC2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid
SMILESC/N=C/c1n[nH]nc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H12N4O3/c1-13-6-10-12(15-16-14-10)8-2-4-9(5-3-8)19-7-11(17)18/h2-6H,7H2,1H3,(H,17,18)(H,14,15,16)/b13-6+
InChIKeyRGBKUXKNADLFDP-AWNIVKPZSA-N
MW260.25 g/mol
LogP0.98
Rot. Bonds5

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

2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid (PubChem CID 142911083) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid
PubChem CID142911083
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid
SMILESC/N=C/c1n[nH]nc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H12N4O3/c1-13-6-10-12(15-16-14-10)8-2-4-9(5-3-8)19-7-11(17)18/h2-6H,7H2,1H3,(H,17,18)(H,14,15,16)/b13-6+
InChIKeyRGBKUXKNADLFDP-AWNIVKPZSA-N
XLogP0.98
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
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-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid (CID 142911083) is 2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid is C/N=C/c1n[nH]nc1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid?
The InChIKey is RGBKUXKNADLFDP-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-13-6-10-12(15-16-14-10)8-2-4-9(5-3-8)19-7-11(17)18/h2-6H,7H2,1H3,(H,17,18)(H,14,15,16)/b13-6+.
What are the key properties of 2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid?
2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(methyliminomethyl)-2H-triazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 142911083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).