4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol

C15H12FN3O2S — CID 25031231

IUPAC4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCc1cc(F)ccc1-c1c(S)nnn1-c1ccc(O)cc1O
InChIInChI=1S/C15H12FN3O2S/c1-8-6-9(16)2-4-11(8)14-15(22)17-18-19(14)12-5-3-10(20)7-13(12)21/h2-7,20-22H,1H3
InChIKeyUATJXGDPDCSCQW-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.08
Rot. Bonds2

About 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol

4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (PubChem CID 25031231) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
PubChem CID25031231
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
SMILESCc1cc(F)ccc1-c1c(S)nnn1-c1ccc(O)cc1O
InChIInChI=1S/C15H12FN3O2S/c1-8-6-9(16)2-4-11(8)14-15(22)17-18-19(14)12-5-3-10(20)7-13(12)21/h2-7,20-22H,1H3
InChIKeyUATJXGDPDCSCQW-UHFFFAOYSA-N
XLogP3.08
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.08
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-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol (CID 25031231) is 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is Cc1cc(F)ccc1-c1c(S)nnn1-c1ccc(O)cc1O.
What is the InChIKey of 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
The InChIKey is UATJXGDPDCSCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-8-6-9(16)2-4-11(8)14-15(22)17-18-19(14)12-5-3-10(20)7-13(12)21/h2-7,20-22H,1H3.
What are the key properties of 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol?
4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol has a molecular weight of 317.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoro-2-methylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol is sourced from PubChem (CID 25031231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).