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

C22H23N3O3 — CID 54427543

IUPAC2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESC=CCCc1nc(OCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H23N3O3/c1-3-5-10-20-23-22(28-4-2)24-25(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21(26)27/h3,6-9,11-14H,1,4-5,10,15H2,2H3,(H,26,27)
InChIKeyWFEJUGONCKBWLC-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.21
Rot. Bonds9

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

2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54427543) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID54427543
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESC=CCCc1nc(OCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H23N3O3/c1-3-5-10-20-23-22(28-4-2)24-25(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21(26)27/h3,6-9,11-14H,1,4-5,10,15H2,2H3,(H,26,27)
InChIKeyWFEJUGONCKBWLC-UHFFFAOYSA-N
XLogP4.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1-butan-2-yl-3-but-3-enyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91331935
2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750660
2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750000
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 54466259
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360
methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate
CID 19023938
2-[4-(but-3-enoxymethyl)phenyl]benzoic acid
CID 63074103
2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749930
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
2-[4-[(2-but-3-enyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750024

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid (CID 54427543) is 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid is C=CCCc1nc(OCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is WFEJUGONCKBWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-5-10-20-23-22(28-4-2)24-25(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21(26)27/h3,6-9,11-14H,1,4-5,10,15H2,2H3,(H,26,27).
What are the key properties of 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54427543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).