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

C22H19FN4O — CID 135644650

IUPAC9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1ccc(F)cc1)C1=C(CC(c3ccccc3)CC1=O)N2
InChIInChI=1S/C22H19FN4O/c1-13-24-22-25-18-11-16(14-5-3-2-4-6-14)12-19(28)20(18)21(27(22)26-13)15-7-9-17(23)10-8-15/h2-10,16,21H,11-12H2,1H3,(H,24,25,26)
InChIKeyKQSYALISIAASKX-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.14
Rot. Bonds2

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

9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135644650) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135644650
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1ccc(F)cc1)C1=C(CC(c3ccccc3)CC1=O)N2
InChIInChI=1S/C22H19FN4O/c1-13-24-22-25-18-11-16(14-5-3-2-4-6-14)12-19(28)20(18)21(27(22)26-13)15-7-9-17(23)10-8-15/h2-10,16,21H,11-12H2,1H3,(H,24,25,26)
InChIKeyKQSYALISIAASKX-UHFFFAOYSA-N
XLogP4.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylsulfanyl)-9-(3-fluorophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 666796
6-methyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667290
6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3159877
9-(4-fluorophenyl)-6,6-dimethyl-2-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3355027
9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4859237
6-(4-fluorophenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(4H,8H)-dione
CID 135417576
5-Methyl-7-phenyl-2-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135515056
2-(4-(dimethylamino)phenyl)-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 135685917
9-(2-fluorophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792477
6,6-dimethyl-9-(4-(trifluoromethyl)phenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3775590
6,6-dimethyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3154256
6,6-dimethyl-9-(4-methylphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3155008

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135644650) is 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)C(c1ccc(F)cc1)C1=C(CC(c3ccccc3)CC1=O)N2.
What is the InChIKey of 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is KQSYALISIAASKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-13-24-22-25-18-11-16(14-5-3-2-4-6-14)12-19(28)20(18)21(27(22)26-13)15-7-9-17(23)10-8-15/h2-10,16,21H,11-12H2,1H3,(H,24,25,26).
What are the key properties of 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 374.42 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135644650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).