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

C27H31N3O4 — CID 152770712

IUPAC2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCC(C)c1nn(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H31N3O4/c1-3-18(2)24-28-30(25(31)21-9-5-4-6-10-21)27(34)29(24)17-19-13-15-20(16-14-19)22-11-7-8-12-23(22)26(32)33/h7-8,11-16,18,21H,3-6,9-10,17H2,1-2H3,(H,32,33)
InChIKeyWNAZYJZBDRYQHW-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.19
Rot. Bonds7

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

2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 152770712) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID152770712
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCC(C)c1nn(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H31N3O4/c1-3-18(2)24-28-30(25(31)21-9-5-4-6-10-21)27(34)29(24)17-19-13-15-20(16-14-19)22-11-7-8-12-23(22)26(32)33/h7-8,11-16,18,21H,3-6,9-10,17H2,1-2H3,(H,32,33)
InChIKeyWNAZYJZBDRYQHW-UHFFFAOYSA-N
XLogP5.19
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-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-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90974827
2-[4-[[3-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91355574
2-[4-[[3-(cyclohexanecarbonyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740089
2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740799
2-[4-[[1-(2-cyclohexylacetyl)-3-octyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91602828
2-[4-[(5-butan-2-yl-2-oxo-3-phenylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741568
2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741202
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[[3-cyclohexyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741575

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (CID 152770712) is 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is CCC(C)c1nn(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is WNAZYJZBDRYQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-18(2)24-28-30(25(31)21-9-5-4-6-10-21)27(34)29(24)17-19-13-15-20(16-14-19)22-11-7-8-12-23(22)26(32)33/h7-8,11-16,18,21H,3-6,9-10,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-butan-2-yl-1-(cyclohexanecarbonyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 152770712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).