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

C25H28N4O4 — CID 10114690

IUPAC2-[4-[3-[1-[(3-cyanophenyl)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(Cc2cccc(C#N)c2)c1=O
InChIInChI=1S/C25H28N4O4/c1-4-28-22(27-29(24(28)32)17-20-9-5-8-19(15-20)16-26)10-6-7-18-11-13-21(14-12-18)33-25(2,3)23(30)31/h5,8-9,11-15H,4,6-7,10,17H2,1-3H3,(H,30,31)
InChIKeyGWFBBLFXEKCMOO-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.40
Rot. Bonds10

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

2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10114690) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID10114690
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[4-[3-[1-[(3-cyanophenyl)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(Cc2cccc(C#N)c2)c1=O
InChIInChI=1S/C25H28N4O4/c1-4-28-22(27-29(24(28)32)17-20-9-5-8-19(15-20)16-26)10-6-7-18-11-13-21(14-12-18)33-25(2,3)23(30)31/h5,8-9,11-15H,4,6-7,10,17H2,1-3H3,(H,30,31)
InChIKeyGWFBBLFXEKCMOO-UHFFFAOYSA-N
XLogP3.40
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 10114690) is 2-[4-[3-[1-[(3-cyanophenyl)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-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[1-[(3-cyanophenyl)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(Cc2cccc(C#N)c2)c1=O.
What is the InChIKey of 2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is GWFBBLFXEKCMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-28-22(27-29(24(28)32)17-20-9-5-8-19(15-20)16-26)10-6-7-18-11-13-21(14-12-18)33-25(2,3)23(30)31/h5,8-9,11-15H,4,6-7,10,17H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10114690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).