9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18F2N4O — CID 4970926

IUPAC9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1cc(F)cc(F)c1)C1=C(CC(c3ccccc3)CC1=O)N2
InChIInChI=1S/C22H18F2N4O/c1-12-25-22-26-18-9-14(13-5-3-2-4-6-13)10-19(29)20(18)21(28(22)27-12)15-7-16(23)11-17(24)8-15/h2-8,11,14,21H,9-10H2,1H3,(H,25,26,27)
InChIKeyGMLFDFZNFDVYMF-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.28
Rot. Bonds2

About 9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4970926) has the molecular formula C22H18F2N4O and a molecular weight of 392.41 g/mol. Its IUPAC name is 9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4970926
Molecular FormulaC22H18F2N4O
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1cc(F)cc(F)c1)C1=C(CC(c3ccccc3)CC1=O)N2
InChIInChI=1S/C22H18F2N4O/c1-12-25-22-26-18-9-14(13-5-3-2-4-6-13)10-19(29)20(18)21(28(22)27-12)15-7-16(23)11-17(24)8-15/h2-8,11,14,21H,9-10H2,1H3,(H,25,26,27)
InChIKeyGMLFDFZNFDVYMF-UHFFFAOYSA-N
XLogP4.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4970926) is 9-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)C(c1cc(F)cc(F)c1)C1=C(CC(c3ccccc3)CC1=O)N2.
What is the InChIKey of 9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is GMLFDFZNFDVYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O/c1-12-25-22-26-18-9-14(13-5-3-2-4-6-13)10-19(29)20(18)21(28(22)27-12)15-7-16(23)11-17(24)8-15/h2-8,11,14,21H,9-10H2,1H3,(H,25,26,27).
What are the key properties of 9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3,5-difluorophenyl)-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 392.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-difluorophenyl)-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 4970926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).