2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid

C25H21N3O4 — CID 10094040

IUPAC2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c1
InChIInChI=1S/C25H21N3O4/c29-22(30)17-32-21-13-7-8-18(16-21)14-15-28-25(31)26-23(19-9-3-1-4-10-19)24(27-28)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,29,30)
InChIKeyGPURFBUGAZAPOV-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.68
Rot. Bonds8

About 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid

2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid (PubChem CID 10094040) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
PubChem CID10094040
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c1
InChIInChI=1S/C25H21N3O4/c29-22(30)17-32-21-13-7-8-18(16-21)14-15-28-25(31)26-23(19-9-3-1-4-10-19)24(27-28)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,29,30)
InChIKeyGPURFBUGAZAPOV-UHFFFAOYSA-N
XLogP3.68
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid with MolForge

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Related Compounds

methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
CID 10435598
2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid
CID 10319609
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
CID 15125646
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid
CID 14971773
2-[3-[3-[2-oxo-5-(2-phenoxyphenyl)-1-pyridinyl]propyl]phenoxy]acetic acid
CID 59145241
2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one
CID 47073572
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283
3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
CID 174769868
2-[3-[[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl]phenoxy]acetic acid
CID 167809685

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid (CID 10094040) is 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c1.
What is the InChIKey of 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid?
The InChIKey is GPURFBUGAZAPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-22(30)17-32-21-13-7-8-18(16-21)14-15-28-25(31)26-23(19-9-3-1-4-10-19)24(27-28)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,29,30).
What are the key properties of 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid?
2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid has a molecular weight of 427.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10094040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).