4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C16H11FN4OS — CID 2384603

IUPAC4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)[nH]nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FN4OS/c17-11-7-5-10(6-8-11)9-20-14(22)12-3-1-2-4-13(12)21-15(20)18-19-16(21)23/h1-8H,9H2,(H,19,23)
InChIKeyOIYNRKLWHMUQSO-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.89
Rot. Bonds2

About 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2384603) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2384603
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)[nH]nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FN4OS/c17-11-7-5-10(6-8-11)9-20-14(22)12-3-1-2-4-13(12)21-15(20)18-19-16(21)23/h1-8H,9H2,(H,19,23)
InChIKeyOIYNRKLWHMUQSO-UHFFFAOYSA-N
XLogP2.89
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
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 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2384603) is 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(=S)[nH]nc2n1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OIYNRKLWHMUQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-11-7-5-10(6-8-11)9-20-14(22)12-3-1-2-4-13(12)21-15(20)18-19-16(21)23/h1-8H,9H2,(H,19,23).
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 326.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2384603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).