2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid

C25H31N3O3 — CID 90974827

IUPAC2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCC(C)c1nn(CCC(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H31N3O3/c1-5-18(4)23-26-28(15-14-17(2)3)25(31)27(23)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)24(29)30/h6-13,17-18H,5,14-16H2,1-4H3,(H,29,30)
InChIKeyHVKAXQOQXFDYCL-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.02
Rot. Bonds9

About 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid

2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 90974827) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID90974827
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCC(C)c1nn(CCC(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H31N3O3/c1-5-18(4)23-26-28(15-14-17(2)3)25(31)27(23)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)24(29)30/h6-13,17-18H,5,14-16H2,1-4H3,(H,29,30)
InChIKeyHVKAXQOQXFDYCL-UHFFFAOYSA-N
XLogP5.02
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
2-[4-[(5-oxo-1-pentyl-3-propan-2-yl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91262536
2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90758073
2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91100536
2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 152770712
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91369683
2-[4-[(5-butan-2-yl-2-oxo-3-phenylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741568
2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740799
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110
2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741026
2-[4-[[3-ethyl-4-formyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (CID 90974827) is 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is CCC(C)c1nn(CCC(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is HVKAXQOQXFDYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-5-18(4)23-26-28(15-14-17(2)3)25(31)27(23)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)24(29)30/h6-13,17-18H,5,14-16H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 421.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 90974827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).