2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid

C16H18FN3O4 — CID 74238916

IUPAC2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(COc2ccc(F)cc2)nc1C1CCOCC1
InChIInChI=1S/C16H18FN3O4/c17-12-1-3-13(4-2-12)24-10-14-18-16(11-5-7-23-8-6-11)20(19-14)9-15(21)22/h1-4,11H,5-10H2,(H,21,22)
InChIKeyZMCUXHVGIJCAMB-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.97
Rot. Bonds6

About 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid

2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74238916) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74238916
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(COc2ccc(F)cc2)nc1C1CCOCC1
InChIInChI=1S/C16H18FN3O4/c17-12-1-3-13(4-2-12)24-10-14-18-16(11-5-7-23-8-6-11)20(19-14)9-15(21)22/h1-4,11H,5-10H2,(H,21,22)
InChIKeyZMCUXHVGIJCAMB-UHFFFAOYSA-N
XLogP1.97
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
CID 131890279
2-[5-[(4-fluorophenoxy)methyl]tetrazol-2-yl]acetic acid
CID 116820053
2-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117257810
1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole
CID 131940804
2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
CID 74235512
5-(oxan-4-yl)-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 138999515
1-[4-[6-amino-5-(morpholine-4-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110085308
2-(4-fluorophenoxy)-1-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 91918800
2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136592920
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165295
3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423049
methyl 2-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117257964

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid (CID 74238916) is 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(COc2ccc(F)cc2)nc1C1CCOCC1.
What is the InChIKey of 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is ZMCUXHVGIJCAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c17-12-1-3-13(4-2-12)24-10-14-18-16(11-5-7-23-8-6-11)20(19-14)9-15(21)22/h1-4,11H,5-10H2,(H,21,22).
What are the key properties of 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 335.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74238916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).