6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H16FN5O3S — CID 16652602

IUPAC6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccc(F)cc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21
InChIInChI=1S/C22H16FN5O3S/c23-16-5-3-14(4-6-16)15-9-19-18(20(29)10-15)11-27-21(24-19)25-22(26-27)32-12-13-1-7-17(8-2-13)28(30)31/h1-8,11,15H,9-10,12H2
InChIKeyZVPHMUFAHRQFHW-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.38
Rot. Bonds5

About 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 16652602) has the molecular formula C22H16FN5O3S and a molecular weight of 449.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID16652602
Molecular FormulaC22H16FN5O3S
Molecular Weight449.47 g/mol
Exact Mass449.10
IUPAC Name6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccc(F)cc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21
InChIInChI=1S/C22H16FN5O3S/c23-16-5-3-14(4-6-16)15-9-19-18(20(29)10-15)11-27-21(24-19)25-22(26-27)32-12-13-1-7-17(8-2-13)28(30)31/h1-8,11,15H,9-10,12H2
InChIKeyZVPHMUFAHRQFHW-UHFFFAOYSA-N
XLogP4.38
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 16652602) is 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccc(F)cc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21.
What is the InChIKey of 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZVPHMUFAHRQFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3S/c23-16-5-3-14(4-6-16)15-9-19-18(20(29)10-15)11-27-21(24-19)25-22(26-27)32-12-13-1-7-17(8-2-13)28(30)31/h1-8,11,15H,9-10,12H2.
What are the key properties of 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 449.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 16652602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).