4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol

C14H10FN3O2S — CID 25031235

IUPAC4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESOc1ccc(-n2nnc(S)c2-c2ccc(F)cc2)c(O)c1
InChIInChI=1S/C14H10FN3O2S/c15-9-3-1-8(2-4-9)13-14(21)16-17-18(13)11-6-5-10(19)7-12(11)20/h1-7,19-21H
InChIKeyMYBVWYRIMYLOCV-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.77
Rot. Bonds2

About 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol

4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (PubChem CID 25031235) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
PubChem CID25031235
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESOc1ccc(-n2nnc(S)c2-c2ccc(F)cc2)c(O)c1
InChIInChI=1S/C14H10FN3O2S/c15-9-3-1-8(2-4-9)13-14(21)16-17-18(13)11-6-5-10(19)7-12(11)20/h1-7,19-21H
InChIKeyMYBVWYRIMYLOCV-UHFFFAOYSA-N
XLogP2.77
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (CID 25031235) is 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is Oc1ccc(-n2nnc(S)c2-c2ccc(F)cc2)c(O)c1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The InChIKey is MYBVWYRIMYLOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-9-3-1-8(2-4-9)13-14(21)16-17-18(13)11-6-5-10(19)7-12(11)20/h1-7,19-21H.
What are the key properties of 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol has a molecular weight of 303.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is sourced from PubChem (CID 25031235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).