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

C17H17ClN4O — CID 135735377

IUPAC9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1ccccc1Cl)C1=C(CC(C)CC1=O)N2
InChIInChI=1S/C17H17ClN4O/c1-9-7-13-15(14(23)8-9)16(11-5-3-4-6-12(11)18)22-17(20-13)19-10(2)21-22/h3-6,9,16H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyYJEFMMIBAUDIRY-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.51
Rot. Bonds1

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

9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135735377) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135735377
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1ccccc1Cl)C1=C(CC(C)CC1=O)N2
InChIInChI=1S/C17H17ClN4O/c1-9-7-13-15(14(23)8-9)16(11-5-3-4-6-12(11)18)22-17(20-13)19-10(2)21-22/h3-6,9,16H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyYJEFMMIBAUDIRY-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(2-chlorophenyl)-2,6-dimethyl-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

Related Compounds

(6R,9R)-2,6-dimethyl-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904564
(6R,9R)-9-(2,4-dichlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904494
(6R,9S)-9-(2-chlorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937575
(6S,9R)-9-(2-methoxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874807
(6S,9R)-2,6-dimethyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904475
(6S,9S)-9-(4-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750736
(6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937619
(6R,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934248
(6S,9R)-9-(3-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934247
(6S,9R)-2,6-dimethyl-9-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904483
(6R,9R)-9-(4-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934240
(6R,9R)-9-(2,4-dimethoxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904495

Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135735377) is 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)C(c1ccccc1Cl)C1=C(CC(C)CC1=O)N2.
What is the InChIKey of 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YJEFMMIBAUDIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-9-7-13-15(14(23)8-9)16(11-5-3-4-6-12(11)18)22-17(20-13)19-10(2)21-22/h3-6,9,16H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 328.80 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135735377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).