3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C18H12FN3OS — CID 135425185

IUPAC3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESOc1cc(F)ccc1-c1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C18H12FN3OS/c19-12-8-9-14(16(23)10-12)17-20-21-18(24)22(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,23H,(H,21,24)
InChIKeyKPYRIBWBAHILBR-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.59
Rot. Bonds2

About 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 135425185) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID135425185
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESOc1cc(F)ccc1-c1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C18H12FN3OS/c19-12-8-9-14(16(23)10-12)17-20-21-18(24)22(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,23H,(H,21,24)
InChIKeyKPYRIBWBAHILBR-UHFFFAOYSA-N
XLogP4.59
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 135425185) is 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is Oc1cc(F)ccc1-c1n[nH]c(=S)n1-c1cccc2ccccc12.
What is the InChIKey of 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KPYRIBWBAHILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-12-8-9-14(16(23)10-12)17-20-21-18(24)22(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,23H,(H,21,24).
What are the key properties of 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 337.38 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135425185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).