(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

C17H16Cl2N4O — CID 135904494

IUPAC(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
SMILESCc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C1=C(C[C@@H](C)CC1=O)N2
InChIInChI=1S/C17H16Cl2N4O/c1-8-5-13-15(14(24)6-8)16(11-4-3-10(18)7-12(11)19)23-17(21-13)20-9(2)22-23/h3-4,7-8,16H,5-6H2,1-2H3,(H,20,21,22)/t8-,16+/m1/s1
InChIKeyOKBUKLSDQJYCIF-BCTVWOGZSA-N
MW363.25 g/mol
LogP4.16
Rot. Bonds1

About (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

(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 (PubChem CID 135904494) has the molecular formula C17H16Cl2N4O and a molecular weight of 363.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135904494
Molecular FormulaC17H16Cl2N4O
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name(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
SMILESCc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C1=C(C[C@@H](C)CC1=O)N2
InChIInChI=1S/C17H16Cl2N4O/c1-8-5-13-15(14(24)6-8)16(11-4-3-10(18)7-12(11)19)23-17(21-13)20-9(2)22-23/h3-4,7-8,16H,5-6H2,1-2H3,(H,20,21,22)/t8-,16+/m1/s1
InChIKeyOKBUKLSDQJYCIF-BCTVWOGZSA-N
XLogP4.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735377
(6R,9R)-9-(2,4-dichlorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904578
(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,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
(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
(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-(4-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934240
(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
(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)-9-(3-hydroxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937546
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C1=C(C[C@@H](C)CC1=O)N2.
What is the InChIKey of (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?
The InChIKey is OKBUKLSDQJYCIF-BCTVWOGZSA-N. The full InChI is InChI=1S/C17H16Cl2N4O/c1-8-5-13-15(14(24)6-8)16(11-4-3-10(18)7-12(11)19)23-17(21-13)20-9(2)22-23/h3-4,7-8,16H,5-6H2,1-2H3,(H,20,21,22)/t8-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.25 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135904494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).