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

C26H29N3O4 — CID 91355574

IUPAC2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCC(C)C1CCCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2=O)C1
InChIInChI=1S/C26H29N3O4/c1-17(2)20-6-5-7-21(14-20)24(30)29-26(33)28(16-27-29)15-18-10-12-19(13-11-18)22-8-3-4-9-23(22)25(31)32/h3-4,8-13,16-17,20-21H,5-7,14-15H2,1-2H3,(H,31,32)
InChIKeyYXOOZCHMRRPIHE-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.56
Rot. Bonds6

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

2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 91355574) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID91355574
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCC(C)C1CCCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2=O)C1
InChIInChI=1S/C26H29N3O4/c1-17(2)20-6-5-7-21(14-20)24(30)29-26(33)28(16-27-29)15-18-10-12-19(13-11-18)22-8-3-4-9-23(22)25(31)32/h3-4,8-13,16-17,20-21H,5-7,14-15H2,1-2H3,(H,31,32)
InChIKeyYXOOZCHMRRPIHE-UHFFFAOYSA-N
XLogP4.56
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91392666
2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 152770712
2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201779
2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201902
2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740089
2-[4-[[3-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid
CID 139834996
2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 67876372
2-[4-[[3-cyclohexyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741575
2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90974827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (CID 91355574) is 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is CC(C)C1CCCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2=O)C1.
What is the InChIKey of 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is YXOOZCHMRRPIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17(2)20-6-5-7-21(14-20)24(30)29-26(33)28(16-27-29)15-18-10-12-19(13-11-18)22-8-3-4-9-23(22)25(31)32/h3-4,8-13,16-17,20-21H,5-7,14-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 447.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 91355574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).