2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid

C12H13N3O3 — CID 54965389

IUPAC2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid
SMILESCOCc1ccccc1-n1nncc1CC(=O)O
InChIInChI=1S/C12H13N3O3/c1-18-8-9-4-2-3-5-11(9)15-10(6-12(16)17)7-13-14-15/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeySKHIIKRFHJLYOA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.04
Rot. Bonds5

About 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid

2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid (PubChem CID 54965389) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid
PubChem CID54965389
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid
SMILESCOCc1ccccc1-n1nncc1CC(=O)O
InChIInChI=1S/C12H13N3O3/c1-18-8-9-4-2-3-5-11(9)15-10(6-12(16)17)7-13-14-15/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeySKHIIKRFHJLYOA-UHFFFAOYSA-N
XLogP1.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid (CID 54965389) is 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid is COCc1ccccc1-n1nncc1CC(=O)O.
What is the InChIKey of 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid?
The InChIKey is SKHIIKRFHJLYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-8-9-4-2-3-5-11(9)15-10(6-12(16)17)7-13-14-15/h2-5,7H,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid?
2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 54965389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).