2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid

C28H21N3O4 — CID 12020854

IUPAC2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2ccccc2-n2nc(-c3ccccc3)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C28H21N3O4/c32-26(33)19-35-23-15-9-12-21(18-23)24-16-7-8-17-25(24)31-28(34)30(22-13-5-2-6-14-22)27(29-31)20-10-3-1-4-11-20/h1-18H,19H2,(H,32,33)
InChIKeyOVLLWKWQKACVBB-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.82
Rot. Bonds7

About 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid

2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid (PubChem CID 12020854) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid
PubChem CID12020854
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2ccccc2-n2nc(-c3ccccc3)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C28H21N3O4/c32-26(33)19-35-23-15-9-12-21(18-23)24-16-7-8-17-25(24)31-28(34)30(22-13-5-2-6-14-22)27(29-31)20-10-3-1-4-11-20/h1-18H,19H2,(H,32,33)
InChIKeyOVLLWKWQKACVBB-UHFFFAOYSA-N
XLogP4.82
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid (CID 12020854) is 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid is O=C(O)COc1cccc(-c2ccccc2-n2nc(-c3ccccc3)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid?
The InChIKey is OVLLWKWQKACVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c32-26(33)19-35-23-15-9-12-21(18-23)24-16-7-8-17-25(24)31-28(34)30(22-13-5-2-6-14-22)27(29-31)20-10-3-1-4-11-20/h1-18H,19H2,(H,32,33).
What are the key properties of 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid?
2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid has a molecular weight of 463.49 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 12020854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).