(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline

C22H18F2N4 — CID 135512388

IUPAC(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESFc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18F2N4/c23-17-8-4-14(5-9-17)12-16-2-1-3-19-20(16)27-22-25-13-26-28(22)21(19)15-6-10-18(24)11-7-15/h4-13,21H,1-3H2,(H,25,26,27)/b16-12+
InChIKeyQLQTYYJYZIXFON-FOWTUZBSSA-N
MW376.41 g/mol
LogP5.09
Rot. Bonds2

About (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline

(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 135512388) has the molecular formula C22H18F2N4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID135512388
Molecular FormulaC22H18F2N4
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
SMILESFc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18F2N4/c23-17-8-4-14(5-9-17)12-16-2-1-3-19-20(16)27-22-25-13-26-28(22)21(19)15-6-10-18(24)11-7-15/h4-13,21H,1-3H2,(H,25,26,27)/b16-12+
InChIKeyQLQTYYJYZIXFON-FOWTUZBSSA-N
XLogP5.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline (CID 135512388) is (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline is Fc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1.
What is the InChIKey of (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is QLQTYYJYZIXFON-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H18F2N4/c23-17-8-4-14(5-9-17)12-16-2-1-3-19-20(16)27-22-25-13-26-28(22)21(19)15-6-10-18(24)11-7-15/h4-13,21H,1-3H2,(H,25,26,27)/b16-12+.
What are the key properties of (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline?
(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 376.41 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 135512388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).