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

C23H22FN5O — CID 135685917

IUPAC2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCN(C)c1ccc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C23H22FN5O/c1-28(2)17-12-8-15(9-13-17)22-26-23-25-18-4-3-5-19(30)20(18)21(29(23)27-22)14-6-10-16(24)11-7-14/h6-13,21H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyXHKYHDJCSPHWTH-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.17
Rot. Bonds3

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

2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135685917) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135685917
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCN(C)c1ccc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C23H22FN5O/c1-28(2)17-12-8-15(9-13-17)22-26-23-25-18-4-3-5-19(30)20(18)21(29(23)27-22)14-6-10-16(24)11-7-14/h6-13,21H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyXHKYHDJCSPHWTH-UHFFFAOYSA-N
XLogP4.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135685917) is 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CN(C)c1ccc(-c2nc3n(n2)C(c2ccc(F)cc2)C2=C(CCCC2=O)N3)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XHKYHDJCSPHWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-28(2)17-12-8-15(9-13-17)22-26-23-25-18-4-3-5-19(30)20(18)21(29(23)27-22)14-6-10-16(24)11-7-14/h6-13,21H,3-5H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 403.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135685917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).