2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid

C24H28ClN3O4 — CID 10161534

IUPAC2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H28ClN3O4/c1-4-27-21(26-28(23(27)31)16-18-8-12-19(25)13-9-18)7-5-6-17-10-14-20(15-11-17)32-24(2,3)22(29)30/h8-15H,4-7,16H2,1-3H3,(H,29,30)
InChIKeyQWEFUCAYNZZZAV-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.18
Rot. Bonds10

About 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10161534) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID10161534
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H28ClN3O4/c1-4-27-21(26-28(23(27)31)16-18-8-12-19(25)13-9-18)7-5-6-17-10-14-20(15-11-17)32-24(2,3)22(29)30/h8-15H,4-7,16H2,1-3H3,(H,29,30)
InChIKeyQWEFUCAYNZZZAV-UHFFFAOYSA-N
XLogP4.18
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 59015901
2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10114690
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-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid
CID 59015913
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-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-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
2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10225802
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59016024
3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid
CID 71736708
4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 59016039

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 10161534) is 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is CCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is QWEFUCAYNZZZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-4-27-21(26-28(23(27)31)16-18-8-12-19(25)13-9-18)7-5-6-17-10-14-20(15-11-17)32-24(2,3)22(29)30/h8-15H,4-7,16H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 457.96 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10161534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).