2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid

C20H20FN3O4 — CID 171612660

IUPAC2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(F)cc3)c2=O)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C20H20FN3O4/c1-13-10-14(4-9-17(13)28-20(2,3)18(25)26)11-24-19(27)23(12-22-24)16-7-5-15(21)6-8-16/h4-10,12H,11H2,1-3H3,(H,25,26)
InChIKeyBOXZDFSWEIVHFA-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.77
Rot. Bonds6

About 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 171612660) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID171612660
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(F)cc3)c2=O)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C20H20FN3O4/c1-13-10-14(4-9-17(13)28-20(2,3)18(25)26)11-24-19(27)23(12-22-24)16-7-5-15(21)6-8-16/h4-10,12H,11H2,1-3H3,(H,25,26)
InChIKeyBOXZDFSWEIVHFA-UHFFFAOYSA-N
XLogP2.77
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171612686
2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 171612762
tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 156507155
2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid
CID 171612793
tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
CID 11574755
2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 59015822
2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
CID 171612694
2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58906979
2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845450
2-[4-[3-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
CID 11631475
tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 22122375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 171612660) is 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(Cn2ncn(-c3ccc(F)cc3)c2=O)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is BOXZDFSWEIVHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-13-10-14(4-9-17(13)28-20(2,3)18(25)26)11-24-19(27)23(12-22-24)16-7-5-15(21)6-8-16/h4-10,12H,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 385.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171612660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).