2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid

C16H21N3O4 — CID 59015898

IUPAC2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid
SMILESCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)n[nH]c1=O
InChIInChI=1S/C16H21N3O4/c1-16(2,14(20)21)23-12-9-7-11(8-10-12)5-4-6-13-17-18-15(22)19(13)3/h7-10H,4-6H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyXAGHIOKOTIPXGD-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.53
Rot. Bonds7

About 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid

2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid (PubChem CID 59015898) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid
PubChem CID59015898
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid
SMILESCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)n[nH]c1=O
InChIInChI=1S/C16H21N3O4/c1-16(2,14(20)21)23-12-9-7-11(8-10-12)5-4-6-13-17-18-15(22)19(13)3/h7-10H,4-6H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyXAGHIOKOTIPXGD-UHFFFAOYSA-N
XLogP1.53
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939
2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 59015901
2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10206489
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-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10161534
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914
2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10225802
2-[4-[2-[(2-heptyl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68810807
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
2-methyl-2-[4-[3-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 11306055
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68811676
2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid (CID 59015898) is 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid is Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)n[nH]c1=O.
What is the InChIKey of 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid?
The InChIKey is XAGHIOKOTIPXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,14(20)21)23-12-9-7-11(8-10-12)5-4-6-13-17-18-15(22)19(13)3/h7-10H,4-6H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid?
2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid is sourced from PubChem (CID 59015898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).