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

C24H27N3O2 — CID 54016075

IUPAC2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESCC=CCc1nc(CCCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H27N3O2/c1-3-5-11-22-25-23(12-6-4-2)27(26-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24(28)29/h4,6-10,13-16H,3,5,11-12,17H2,1-2H3,(H,28,29)
InChIKeyKVSIYOPDZXTURM-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.15
Rot. Bonds9

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

2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54016075) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID54016075
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESCC=CCc1nc(CCCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H27N3O2/c1-3-5-11-22-25-23(12-6-4-2)27(26-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24(28)29/h4,6-10,13-16H,3,5,11-12,17H2,1-2H3,(H,28,29)
InChIKeyKVSIYOPDZXTURM-UHFFFAOYSA-N
XLogP5.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 54466259
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[5-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976191
2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976768
3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879187
3-[4-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976751
2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid
CID 91573972
2-amino-5-[[4-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]piperazin-1-yl]amino]-5-oxopentanoic acid
CID 11456210
2-[5-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976287
3-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976836
4-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 19976167
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid (CID 54016075) is 2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid is CC=CCc1nc(CCCC)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is KVSIYOPDZXTURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-3-5-11-22-25-23(12-6-4-2)27(26-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24(28)29/h4,6-10,13-16H,3,5,11-12,17H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.15, 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-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54016075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).