4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid

C20H21N3O2 — CID 90468355

IUPAC4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(Cn2cc(Cc3ccc(C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C20H21N3O2/c1-14(2)17-7-5-16(6-8-17)12-23-13-19(21-22-23)11-15-3-9-18(10-4-15)20(24)25/h3-10,13-14H,11-12H2,1-2H3,(H,24,25)
InChIKeyKVYXASXDOXSDAR-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.74
Rot. Bonds6

About 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid

4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid (PubChem CID 90468355) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
PubChem CID90468355
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(Cn2cc(Cc3ccc(C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C20H21N3O2/c1-14(2)17-7-5-16(6-8-17)12-23-13-19(21-22-23)11-15-3-9-18(10-4-15)20(24)25/h3-10,13-14H,11-12H2,1-2H3,(H,24,25)
InChIKeyKVYXASXDOXSDAR-UHFFFAOYSA-N
XLogP3.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
CID 175182719
1,4-dibenzyltriazole
CID 56663361
1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole
CID 144608414
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid
CID 153248637
2-[4-[[4-[(4-chlorophenyl)methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
CID 175935819
4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid
CID 44608007
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844
2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
CID 155534792
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid (CID 90468355) is 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid is CC(C)c1ccc(Cn2cc(Cc3ccc(C(=O)O)cc3)nn2)cc1.
What is the InChIKey of 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid?
The InChIKey is KVYXASXDOXSDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14(2)17-7-5-16(6-8-17)12-23-13-19(21-22-23)11-15-3-9-18(10-4-15)20(24)25/h3-10,13-14H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid?
4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid has a molecular weight of 335.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid is sourced from PubChem (CID 90468355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).