9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H22Cl2N4O — CID 135839029

IUPAC9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1-c1nc2n(n1)C(c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H22Cl2N4O/c1-13-6-4-5-7-15(13)22-28-23-27-18-11-24(2,3)12-19(31)20(18)21(30(23)29-22)14-8-9-16(25)17(26)10-14/h4-10,21H,11-12H2,1-3H3,(H,27,28,29)
InChIKeyVTZKOSXRXOMHNP-UHFFFAOYSA-N
MW453.37 g/mol
LogP6.22
Rot. Bonds2

About 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135839029) has the molecular formula C24H22Cl2N4O and a molecular weight of 453.37 g/mol. Its IUPAC name is 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135839029
Molecular FormulaC24H22Cl2N4O
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1-c1nc2n(n1)C(c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C24H22Cl2N4O/c1-13-6-4-5-7-15(13)22-28-23-27-18-11-24(2,3)12-19(31)20(18)21(30(23)29-22)14-8-9-16(25)17(26)10-14/h4-10,21H,11-12H2,1-3H3,(H,27,28,29)
InChIKeyVTZKOSXRXOMHNP-UHFFFAOYSA-N
XLogP6.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

6,6-dimethyl-2-(2-methylphenyl)-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670413
(9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135933529
9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718872
2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704187
2-(2-methoxyphenyl)-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135700234
9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135779378
2-(2-chlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135755885
2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135824968
2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135556361
2-(3,4-dichlorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819282
9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704120
2-(2-methylphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135813448

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135839029) is 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccccc1-c1nc2n(n1)C(c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is VTZKOSXRXOMHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O/c1-13-6-4-5-7-15(13)22-28-23-27-18-11-24(2,3)12-19(31)20(18)21(30(23)29-22)14-8-9-16(25)17(26)10-14/h4-10,21H,11-12H2,1-3H3,(H,27,28,29).
What are the key properties of 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 453.37 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dichlorophenyl)-6,6-dimethyl-2-(2-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135839029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).