4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol

C15H12FN3O2 — CID 141371520

IUPAC4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1O
InChIInChI=1S/C15H12FN3O2/c16-12-3-1-2-10(6-12)8-19-9-13(17-18-19)11-4-5-14(20)15(21)7-11/h1-7,9,20-21H,8H2
InChIKeyACJMSMVNMQIVMV-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.54
Rot. Bonds3

About 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol

4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol (PubChem CID 141371520) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
PubChem CID141371520
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1O
InChIInChI=1S/C15H12FN3O2/c16-12-3-1-2-10(6-12)8-19-9-13(17-18-19)11-4-5-14(20)15(21)7-11/h1-7,9,20-21H,8H2
InChIKeyACJMSMVNMQIVMV-UHFFFAOYSA-N
XLogP2.54
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.54
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
3-[4-(4-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]phenol
CID 44585931
4-[1-[(4-Propan-2-ylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
CID 137062184
3,4,6-Trifluoro-2-[4-(4-hydroxy-3-methoxyphenyl)triazol-1-yl]phenol
CID 11493772
2-Methoxy-4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenol
CID 11638871
3-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-phenol
CID 44585930
4-[4-(4-Hydroxyphenyl)triazol-1-yl]-2-methylphenol
CID 145964203
2-Fluoro-4-[4-(3-hydroxyphenyl)triazol-1-yl]phenol
CID 145969849

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol (CID 141371520) is 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1O.
What is the InChIKey of 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The InChIKey is ACJMSMVNMQIVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-12-3-1-2-10(6-12)8-19-9-13(17-18-19)11-4-5-14(20)15(21)7-11/h1-7,9,20-21H,8H2.
What are the key properties of 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol?
4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol has a molecular weight of 285.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 141371520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).