2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid

C28H27N3O2 — CID 54466259

IUPAC2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC=CCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H27N3O2/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)30-31(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28(32)33/h2-12,14-15,17-18H,13,16,19-20H2,1H3,(H,32,33)
InChIKeyXFBFOSJWTYCZCS-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.60
Rot. Bonds9

About 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54466259) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54466259
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC=CCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H27N3O2/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)30-31(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28(32)33/h2-12,14-15,17-18H,13,16,19-20H2,1H3,(H,32,33)
InChIKeyXFBFOSJWTYCZCS-UHFFFAOYSA-N
XLogP5.60
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid
CID 91573972
2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750683
1-[5-[(E)-but-2-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 67869356
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
[3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751005
1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 54405370
2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54427543
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360
2-[4-[[5-[(E)-but-2-enyl]-2-oxo-3-propanoylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910605
2-[5-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid (CID 54466259) is 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid is CC=CCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XFBFOSJWTYCZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)30-31(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28(32)33/h2-12,14-15,17-18H,13,16,19-20H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 437.54 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54466259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).