5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol

C19H21N3O3 — CID 162645926

IUPAC5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3cc(O)c(O)c(O)c3)nn2)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)14-6-4-12(5-7-14)10-22-11-15(20-21-22)13-8-16(23)18(25)17(24)9-13/h4-9,11,23-25H,10H2,1-3H3
InChIKeySBMPGODWJQWUKB-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.41
Rot. Bonds3

About 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol

5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol (PubChem CID 162645926) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol
PubChem CID162645926
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3cc(O)c(O)c(O)c3)nn2)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)14-6-4-12(5-7-14)10-22-11-15(20-21-22)13-8-16(23)18(25)17(24)9-13/h4-9,11,23-25H,10H2,1-3H3
InChIKeySBMPGODWJQWUKB-UHFFFAOYSA-N
XLogP3.41
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol?
The IUPAC name of 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol (CID 162645926) is 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol?
The canonical SMILES for 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol is CC(C)(C)c1ccc(Cn2cc(-c3cc(O)c(O)c(O)c3)nn2)cc1.
What is the InChIKey of 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol?
The InChIKey is SBMPGODWJQWUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)14-6-4-12(5-7-14)10-22-11-15(20-21-22)13-8-16(23)18(25)17(24)9-13/h4-9,11,23-25H,10H2,1-3H3.
What are the key properties of 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol?
5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol has a molecular weight of 339.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol is sourced from PubChem (CID 162645926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).