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

C17H17ClN4O — CID 3154262

IUPAC9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4O/c1-17(2)7-12-14(13(23)8-17)15(10-3-5-11(18)6-4-10)22-16(21-12)19-9-20-22/h3-6,9,15H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyIYKXYTJBFRZQJF-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.59
Rot. Bonds1

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

9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3154262) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3154262
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN4O/c1-17(2)7-12-14(13(23)8-17)15(10-3-5-11(18)6-4-10)22-16(21-12)19-9-20-22/h3-6,9,15H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyIYKXYTJBFRZQJF-UHFFFAOYSA-N
XLogP3.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 5070088
1-[5-Methyl-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2792439
7-(2,4-Dichloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 650084
1-[7-(2,4-Dichlorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 660633
1-[7-(2-Chlorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3239317
7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792759
6-methyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667290
1-(7-(4-Chlorophenyl)-1,7-dihydro-5-methyl(1,2,4)triazolo(1,5-a)pyrimidin-6-yl)ethanone
CID 2914595
N-[7-(4-chlorophenyl)-5-methyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3348425
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

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3154262) is 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccc(Cl)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IYKXYTJBFRZQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-17(2)7-12-14(13(23)8-17)15(10-3-5-11(18)6-4-10)22-16(21-12)19-9-20-22/h3-6,9,15H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 328.80 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3154262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).