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

C28H33N3O4 — CID 91392666

IUPAC2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCCC1CCCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2=O)C1
InChIInChI=1S/C28H33N3O4/c1-2-3-4-8-20-9-7-10-23(17-20)26(32)31-28(35)30(19-29-31)18-21-13-15-22(16-14-21)24-11-5-6-12-25(24)27(33)34/h5-6,11-16,19-20,23H,2-4,7-10,17-18H2,1H3,(H,33,34)
InChIKeyRCOKBWIAHXFJEP-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.49
Rot. Bonds9

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

2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 91392666) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID91392666
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCCC1CCCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2=O)C1
InChIInChI=1S/C28H33N3O4/c1-2-3-4-8-20-9-7-10-23(17-20)26(32)31-28(35)30(19-29-31)18-21-13-15-22(16-14-21)24-11-5-6-12-25(24)27(33)34/h5-6,11-16,19-20,23H,2-4,7-10,17-18H2,1H3,(H,33,34)
InChIKeyRCOKBWIAHXFJEP-UHFFFAOYSA-N
XLogP5.49
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

2-[4-[[5-oxo-1-(3-propan-2-ylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91355574
2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201902
2-[4-[[1-(2-cyclohexylacetyl)-3-octyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91602828
2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201779
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-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91427399
2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563111
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91369683
2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563315
2-[4-[[3-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (CID 91392666) is 2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is CCCCCC1CCCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2=O)C1.
What is the InChIKey of 2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is RCOKBWIAHXFJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-2-3-4-8-20-9-7-10-23(17-20)26(32)31-28(35)30(19-29-31)18-21-13-15-22(16-14-21)24-11-5-6-12-25(24)27(33)34/h5-6,11-16,19-20,23H,2-4,7-10,17-18H2,1H3,(H,33,34).
What are the key properties of 2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-oxo-1-(3-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.49, 9 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-pentylcyclohexanecarbonyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 91392666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).