9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

C15H9FN4OS — CID 135632859

IUPAC9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
SMILESOc1ccccc1-c1nc2c3cc(F)ccc3nc(=S)n2[nH]1
InChIInChI=1S/C15H9FN4OS/c16-8-5-6-11-10(7-8)14-18-13(19-20(14)15(22)17-11)9-3-1-2-4-12(9)21/h1-7,21H,(H,18,19)
InChIKeyOPGUMFIVQHYEGH-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.45
Rot. Bonds1

About 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione (PubChem CID 135632859) has the molecular formula C15H9FN4OS and a molecular weight of 312.33 g/mol. Its IUPAC name is 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione.

Molecular Properties

Compound Name9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
PubChem CID135632859
Molecular FormulaC15H9FN4OS
Molecular Weight312.33 g/mol
Exact Mass312.05
IUPAC Name9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
SMILESOc1ccccc1-c1nc2c3cc(F)ccc3nc(=S)n2[nH]1
InChIInChI=1S/C15H9FN4OS/c16-8-5-6-11-10(7-8)14-18-13(19-20(14)15(22)17-11)9-3-1-2-4-12(9)21/h1-7,21H,(H,18,19)
InChIKeyOPGUMFIVQHYEGH-UHFFFAOYSA-N
XLogP3.45
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The IUPAC name of 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione (CID 135632859) is 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione.
What is the SMILES notation for 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The canonical SMILES for 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione is Oc1ccccc1-c1nc2c3cc(F)ccc3nc(=S)n2[nH]1.
What is the InChIKey of 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The InChIKey is OPGUMFIVQHYEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4OS/c16-8-5-6-11-10(7-8)14-18-13(19-20(14)15(22)17-11)9-3-1-2-4-12(9)21/h1-7,21H,(H,18,19).
What are the key properties of 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione has a molecular weight of 312.33 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-(2-hydroxyphenyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione is sourced from PubChem (CID 135632859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).