methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate

C11H12N4O2 — CID 82222531

IUPACmethyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate
SMILESCOC(=O)Cc1cnnn1-c1ccc(N)cc1
InChIInChI=1S/C11H12N4O2/c1-17-11(16)6-10-7-13-14-15(10)9-4-2-8(12)3-5-9/h2-5,7H,6,12H2,1H3
InChIKeyKAKALEABGRXNCZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.56
Rot. Bonds3

About methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate

methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate (PubChem CID 82222531) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate
PubChem CID82222531
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate
SMILESCOC(=O)Cc1cnnn1-c1ccc(N)cc1
InChIInChI=1S/C11H12N4O2/c1-17-11(16)6-10-7-13-14-15(10)9-4-2-8(12)3-5-9/h2-5,7H,6,12H2,1H3
InChIKeyKAKALEABGRXNCZ-UHFFFAOYSA-N
XLogP0.56
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate (CID 82222531) is methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate is COC(=O)Cc1cnnn1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate?
The InChIKey is KAKALEABGRXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-17-11(16)6-10-7-13-14-15(10)9-4-2-8(12)3-5-9/h2-5,7H,6,12H2,1H3.
What are the key properties of methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate?
methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate has a molecular weight of 232.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate is sourced from PubChem (CID 82222531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).