4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol

C19H21N3O2 — CID 137083022

IUPAC4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)c(O)c3)nn2)cc1
InChIInChI=1S/C19H21N3O2/c1-19(2,3)15-7-4-13(5-8-15)11-22-12-16(20-21-22)14-6-9-17(23)18(24)10-14/h4-10,12,23-24H,11H2,1-3H3
InChIKeyHSGWPNAYQARQCZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.70
Rot. Bonds3

About 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol

4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol (PubChem CID 137083022) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
PubChem CID137083022
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)c(O)c3)nn2)cc1
InChIInChI=1S/C19H21N3O2/c1-19(2,3)15-7-4-13(5-8-15)11-22-12-16(20-21-22)14-6-9-17(23)18(24)10-14/h4-10,12,23-24H,11H2,1-3H3
InChIKeyHSGWPNAYQARQCZ-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methylphenoxy)-5-[(4-Phenyl-1h-1,2,3-Triazol-1-Yl)methyl]phenol
CID 91826693
4-(1-(2,3-dimethoxybenzyl)-1H-1,2,3-triazol-4-yl)phenol
CID 50908752
4-[1-(3,4-Dihydroxyphenyl)triazol-4-yl]benzene-1,2-diol
CID 136265455
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
4-[1-[(6-Hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)methyl]triazol-4-yl]benzene-1,2-diol
CID 136016438
4-[1-[(4-Propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
CID 137062184
3-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-phenol
CID 44585930
4-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]phenol
CID 162643471
1-[(4-Tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole
CID 162644385
3-Amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
CID 162649129
5-[(4-Ethyltriazol-1-yl)methyl]-2-(2-methylphenoxy)phenol
CID 162649829

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol (CID 137083022) is 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol is CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)c(O)c3)nn2)cc1.
What is the InChIKey of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The InChIKey is HSGWPNAYQARQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(2,3)15-7-4-13(5-8-15)11-22-12-16(20-21-22)14-6-9-17(23)18(24)10-14/h4-10,12,23-24H,11H2,1-3H3.
What are the key properties of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol 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 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 137083022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).