4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol

C18H19N3O2 — CID 137062184

IUPAC4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESCC(C)c1ccc(Cn2cc(-c3ccc(O)c(O)c3)nn2)cc1
InChIInChI=1S/C18H19N3O2/c1-12(2)14-5-3-13(4-6-14)10-21-11-16(19-20-21)15-7-8-17(22)18(23)9-15/h3-9,11-12,22-23H,10H2,1-2H3
InChIKeyLLEWMHCIOFGAJM-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.53
Rot. Bonds4

About 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol

4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol (PubChem CID 137062184) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
PubChem CID137062184
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESCC(C)c1ccc(Cn2cc(-c3ccc(O)c(O)c3)nn2)cc1
InChIInChI=1S/C18H19N3O2/c1-12(2)14-5-3-13(4-6-14)10-21-11-16(19-20-21)15-7-8-17(22)18(23)9-15/h3-9,11-12,22-23H,10H2,1-2H3
InChIKeyLLEWMHCIOFGAJM-UHFFFAOYSA-N
XLogP3.53
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol (CID 137062184) is 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol is CC(C)c1ccc(Cn2cc(-c3ccc(O)c(O)c3)nn2)cc1.
What is the InChIKey of 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The InChIKey is LLEWMHCIOFGAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(2)14-5-3-13(4-6-14)10-21-11-16(19-20-21)15-7-8-17(22)18(23)9-15/h3-9,11-12,22-23H,10H2,1-2H3.
What are the key properties of 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol?
4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol has a molecular weight of 309.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 137062184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).