5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol

C19H21N3O2 — CID 162648668

IUPAC5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)c(O)c1
InChIInChI=1S/C19H21N3O2/c1-19(2,3)15-7-4-14(18(24)10-15)11-22-12-17(20-21-22)13-5-8-16(23)9-6-13/h4-10,12,23-24H,11H2,1-3H3
InChIKeyQYFUJHJTPWTUCR-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.70
Rot. Bonds3

About 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol

5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol (PubChem CID 162648668) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
PubChem CID162648668
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)c(O)c1
InChIInChI=1S/C19H21N3O2/c1-19(2,3)15-7-4-14(18(24)10-15)11-22-12-17(20-21-22)13-5-8-16(23)9-6-13/h4-10,12,23-24H,11H2,1-3H3
InChIKeyQYFUJHJTPWTUCR-UHFFFAOYSA-N
XLogP3.70
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(1-(2,3-dimethoxybenzyl)-1H-1,2,3-triazol-4-yl)phenol
CID 50908752
5-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol
CID 162645926
3-[1-(3-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]phenol
CID 16721115
2-[(4-Benzyltriazol-1-yl)methyl]phenol
CID 11437030
3-[4-(4-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]phenol
CID 44585931
4-[1-(3-Carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride
CID 44627861
3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
CID 44627863
4-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-3-hydroxybenzenecarboximidamide;dihydrochloride
CID 44628073
3-hydroxy-N'-propan-2-yl-4-[1-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
CID 44628075
4-[1-[(2-Methoxyphenyl)methyl]triazol-4-yl]phenol
CID 52950033
4-[1-[(4-Propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
CID 137062184
4-(4-Methoxyphenyl)-1-[(4-methylphenyl)methyl]triazole
CID 24789344

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol?
The IUPAC name of 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol (CID 162648668) is 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol.
What is the SMILES notation for 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol?
The canonical SMILES for 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol is CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)c(O)c1.
What is the InChIKey of 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol?
The InChIKey is QYFUJHJTPWTUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(2,3)15-7-4-14(18(24)10-15)11-22-12-17(20-21-22)13-5-8-16(23)9-6-13/h4-10,12,23-24H,11H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol?
5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol has a molecular weight of 323.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol is sourced from PubChem (CID 162648668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).