2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid

C20H21N3O3 — CID 166385432

IUPAC2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2cc(CCCCO)nn2)cc1
InChIInChI=1S/C20H21N3O3/c24-12-4-3-5-17-14-23(22-21-17)13-15-8-10-16(11-9-15)18-6-1-2-7-19(18)20(25)26/h1-2,6-11,14,24H,3-5,12-13H2,(H,25,26)
InChIKeyHBRWBOGWXTWXOH-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.01
Rot. Bonds8

About 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 166385432) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID166385432
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2cc(CCCCO)nn2)cc1
InChIInChI=1S/C20H21N3O3/c24-12-4-3-5-17-14-23(22-21-17)13-15-8-10-16(11-9-15)18-6-1-2-7-19(18)20(25)26/h1-2,6-11,14,24H,3-5,12-13H2,(H,25,26)
InChIKeyHBRWBOGWXTWXOH-UHFFFAOYSA-N
XLogP3.01
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385430
1-benzyl-4-pentyltriazole
CID 71590860
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182
5-[2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14987334
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
CID 62399723
2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
CID 155534792
4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
CID 90219338
2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069285
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid (CID 166385432) is 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(Cn2cc(CCCCO)nn2)cc1.
What is the InChIKey of 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HBRWBOGWXTWXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-12-4-3-5-17-14-23(22-21-17)13-15-8-10-16(11-9-15)18-6-1-2-7-19(18)20(25)26/h1-2,6-11,14,24H,3-5,12-13H2,(H,25,26).
What are the key properties of 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 166385432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).