8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid

C22H25N3O3 — CID 10317575

IUPAC8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H25N3O3/c26-20(27)16-10-2-1-3-11-17-24-22(28)25(19-14-8-5-9-15-19)21(23-24)18-12-6-4-7-13-18/h4-9,12-15H,1-3,10-11,16-17H2,(H,26,27)
InChIKeyRKJARBOLXYNDRS-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.13
Rot. Bonds10

About 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid

8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid (PubChem CID 10317575) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid.

Molecular Properties

Compound Name8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid
PubChem CID10317575
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H25N3O3/c26-20(27)16-10-2-1-3-11-17-24-22(28)25(19-14-8-5-9-15-19)21(23-24)18-12-6-4-7-13-18/h4-9,12-15H,1-3,10-11,16-17H2,(H,26,27)
InChIKeyRKJARBOLXYNDRS-UHFFFAOYSA-N
XLogP4.13
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(5-Oxo-3,4-diphenyl-1,2,4-triazol-1-yl)nonanoic acid
CID 10430682
8-[3-(4-Fluorophenyl)-2-oxo-4-phenyl-4-imidazolin-1-yl] caprylic acid
CID 12961720
3-[4-[3-(4-Carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-fluorophenyl]propanoic acid
CID 22098341
3-[4-[3-(4-Carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
CID 22098572
Methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
CID 54473295
3-[4-[1-(4-Carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid
CID 54514556
3-[4-[3-(4-Carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid
CID 54539986
Methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
CID 70078272
3-(5-Benzyl-3-thioxo-4-phenyl-2H-1,2,4-triazol-2-yl)propanoic acid
CID 12231001
3,4-Diphenyl-5-oxo-1,2,4-triazole-1-acetic acid
CID 54431136
1-(4-Amidino-phenyl)-3-[4-(2-carboxy-ethyl)-phenyl]-imidazolidin-2-one
CID 9798587
3-[4-[1-(4-Carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-methylpropanoic acid
CID 9907825

Frequently Asked Questions

What is the IUPAC name of 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid?
The IUPAC name of 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid (CID 10317575) is 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid.
What is the SMILES notation for 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid?
The canonical SMILES for 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid is O=C(O)CCCCCCCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid?
The InChIKey is RKJARBOLXYNDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-20(27)16-10-2-1-3-11-17-24-22(28)25(19-14-8-5-9-15-19)21(23-24)18-12-6-4-7-13-18/h4-9,12-15H,1-3,10-11,16-17H2,(H,26,27).
What are the key properties of 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid?
8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)octanoic acid is sourced from PubChem (CID 10317575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).