2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid

C25H27N3O3 — CID 91100536

IUPAC2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESC#CCCc1nn(CCC(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H27N3O3/c1-4-5-10-23-26-28(16-15-18(2)3)25(31)27(23)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)24(29)30/h1,6-9,11-14,18H,5,10,15-17H2,2-3H3,(H,29,30)
InChIKeyNNEFPOVNXZEQOK-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.07
Rot. Bonds9

About 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid

2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 91100536) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID91100536
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESC#CCCc1nn(CCC(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H27N3O3/c1-4-5-10-23-26-28(16-15-18(2)3)25(31)27(23)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)24(29)30/h1,6-9,11-14,18H,5,10,15-17H2,2-3H3,(H,29,30)
InChIKeyNNEFPOVNXZEQOK-UHFFFAOYSA-N
XLogP4.07
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90758073
2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90974827
2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563315
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91369683
2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741026
2-[4-[(5-but-3-ynyl-2-oxo-3-propanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19910585
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
2-[4-[(5-oxo-1-pentyl-3-propan-2-yl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91262536
2-[4-[[4-fluoro-5-(3-methylbutyl)-2-oxo-3-propan-2-ylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740715
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (CID 91100536) is 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is C#CCCc1nn(CCC(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is NNEFPOVNXZEQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-5-10-23-26-28(16-15-18(2)3)25(31)27(23)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)24(29)30/h1,6-9,11-14,18H,5,10,15-17H2,2-3H3,(H,29,30).
What are the key properties of 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 91100536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).