(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18FN5O3S — CID 135893739

IUPAC(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3F)nc1N2
InChIInChI=1S/C22H18FN5O3S/c23-16-5-2-1-4-14(16)12-32-22-25-21-24-17-6-3-7-18(29)19(17)20(27(21)26-22)13-8-10-15(11-9-13)28(30)31/h1-2,4-5,8-11,20H,3,6-7,12H2,(H,24,25,26)/t20-/m1/s1
InChIKeyNJKHUZHGSRIRFO-HXUWFJFHSA-N
MW451.48 g/mol
LogP4.64
Rot. Bonds5

About (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135893739) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135893739
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3F)nc1N2
InChIInChI=1S/C22H18FN5O3S/c23-16-5-2-1-4-14(16)12-32-22-25-21-24-17-6-3-7-18(29)19(17)20(27(21)26-22)13-8-10-15(11-9-13)28(30)31/h1-2,4-5,8-11,20H,3,6-7,12H2,(H,24,25,26)/t20-/m1/s1
InChIKeyNJKHUZHGSRIRFO-HXUWFJFHSA-N
XLogP4.64
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
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'}

Analyze (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842898
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136730824
(9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930255
(9S)-9-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136730818
(9R)-9-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136718179
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405853
(9S)-2-(2-methylpropylsulfanyl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930235
(9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930242
9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609789
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806878
9-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886093
(9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136720070

Frequently Asked Questions

What is the IUPAC name of (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135893739) is (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3F)nc1N2.
What is the InChIKey of (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NJKHUZHGSRIRFO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-16-5-2-1-4-14(16)12-32-22-25-21-24-17-6-3-7-18(29)19(17)20(27(21)26-22)13-8-10-15(11-9-13)28(30)31/h1-2,4-5,8-11,20H,3,6-7,12H2,(H,24,25,26)/t20-/m1/s1.
What are the key properties of (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 451.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135893739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).