2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid

C18H14Cl3N7O3 — CID 67231944

IUPAC2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1ccc(-c2nc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)no2)n1
InChIInChI=1S/C18H14Cl3N7O3/c1-2-14(18(29)30)28-4-3-12(24-28)17-22-16(25-31-17)13-8-27(26-23-13)7-9-5-10(19)15(21)11(20)6-9/h3-6,8,14H,2,7H2,1H3,(H,29,30)
InChIKeyXSEAEFIFOCGAQJ-UHFFFAOYSA-N
MW482.72 g/mol
LogP4.24
Rot. Bonds7

About 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid

2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid (PubChem CID 67231944) has the molecular formula C18H14Cl3N7O3 and a molecular weight of 482.72 g/mol. Its IUPAC name is 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
PubChem CID67231944
Molecular FormulaC18H14Cl3N7O3
Molecular Weight482.72 g/mol
Exact Mass481.02
IUPAC Name2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1ccc(-c2nc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)no2)n1
InChIInChI=1S/C18H14Cl3N7O3/c1-2-14(18(29)30)28-4-3-12(24-28)17-22-16(25-31-17)13-8-27(26-23-13)7-9-5-10(19)15(21)11(20)6-9/h3-6,8,14H,2,7H2,1H3,(H,29,30)
InChIKeyXSEAEFIFOCGAQJ-UHFFFAOYSA-N
XLogP4.24
TPSA124.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid (CID 67231944) is 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1ccc(-c2nc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)no2)n1.
What is the InChIKey of 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid?
The InChIKey is XSEAEFIFOCGAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N7O3/c1-2-14(18(29)30)28-4-3-12(24-28)17-22-16(25-31-17)13-8-27(26-23-13)7-9-5-10(19)15(21)11(20)6-9/h3-6,8,14H,2,7H2,1H3,(H,29,30).
What are the key properties of 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid?
2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid has a molecular weight of 482.72 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 67231944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).