(1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate

C12H14N4O3 — CID 107052085

IUPAC(1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate
SMILESCn1cc(COC(=O)COc2ccc(N)cc2)nn1
InChIInChI=1S/C12H14N4O3/c1-16-6-10(14-15-16)7-19-12(17)8-18-11-4-2-9(13)3-5-11/h2-6H,7-8,13H2,1H3
InChIKeyVWMKTPCVSZARLO-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.52
Rot. Bonds5

About (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate

(1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate (PubChem CID 107052085) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate.

Molecular Properties

Compound Name(1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate
PubChem CID107052085
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate
SMILESCn1cc(COC(=O)COc2ccc(N)cc2)nn1
InChIInChI=1S/C12H14N4O3/c1-16-6-10(14-15-16)7-19-12(17)8-18-11-4-2-9(13)3-5-11/h2-6H,7-8,13H2,1H3
InChIKeyVWMKTPCVSZARLO-UHFFFAOYSA-N
XLogP0.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate?
The IUPAC name of (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate (CID 107052085) is (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate.
What is the SMILES notation for (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate?
The canonical SMILES for (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate is Cn1cc(COC(=O)COc2ccc(N)cc2)nn1.
What is the InChIKey of (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate?
The InChIKey is VWMKTPCVSZARLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-16-6-10(14-15-16)7-19-12(17)8-18-11-4-2-9(13)3-5-11/h2-6H,7-8,13H2,1H3.
What are the key properties of (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate?
(1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate has a molecular weight of 262.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyltriazol-4-yl)methyl 2-(4-aminophenoxy)acetate is sourced from PubChem (CID 107052085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).