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

C15H12FN3O2 — CID 141371518

IUPAC4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1O
InChIInChI=1S/C15H12FN3O2/c16-12-4-1-10(2-5-12)8-19-9-13(17-18-19)11-3-6-14(20)15(21)7-11/h1-7,9,20-21H,8H2
InChIKeySVAPECNDMDZFHU-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.54
Rot. Bonds3

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

4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol (PubChem CID 141371518) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
PubChem CID141371518
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1O
InChIInChI=1S/C15H12FN3O2/c16-12-4-1-10(2-5-12)8-19-9-13(17-18-19)11-3-6-14(20)15(21)7-11/h1-7,9,20-21H,8H2
InChIKeySVAPECNDMDZFHU-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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol (CID 141371518) is 4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1O.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol?
The InChIKey is SVAPECNDMDZFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-12-4-1-10(2-5-12)8-19-9-13(17-18-19)11-3-6-14(20)15(21)7-11/h1-7,9,20-21H,8H2.
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol?
4-[1-[(4-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-[(4-fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 141371518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).