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

C23H22ClN5O — CID 136753756

IUPAC(9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCN(C)c1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C23H22ClN5O/c1-28(2)15-12-10-14(11-13-15)22-26-23-25-18-8-5-9-19(30)20(18)21(29(23)27-22)16-6-3-4-7-17(16)24/h3-4,6-7,10-13,21H,5,8-9H2,1-2H3,(H,25,26,27)/t21-/m0/s1
InChIKeyDREWULQQSAZEHY-NRFANRHFSA-N
MW419.92 g/mol
LogP4.69
Rot. Bonds3

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

(9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136753756) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136753756
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name(9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCN(C)c1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C23H22ClN5O/c1-28(2)15-12-10-14(11-13-15)22-26-23-25-18-8-5-9-19(30)20(18)21(29(23)27-22)16-6-3-4-7-17(16)24/h3-4,6-7,10-13,21H,5,8-9H2,1-2H3,(H,25,26,27)/t21-/m0/s1
InChIKeyDREWULQQSAZEHY-NRFANRHFSA-N
XLogP4.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753738
9-(2-fluorophenyl)-2-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670421
2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135610253
methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3572320
9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685889
9-(2-fluorophenyl)-2-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135838874
2,9-bis(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666249
9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135719495
2-(2-chlorophenyl)-9-(2-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776145
9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135551315
(9S)-2-(3-chlorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753746
2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135592117

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136753756) is (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CN(C)c1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)cc1.
What is the InChIKey of (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is DREWULQQSAZEHY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-28(2)15-12-10-14(11-13-15)22-26-23-25-18-8-5-9-19(30)20(18)21(29(23)27-22)16-6-3-4-7-17(16)24/h3-4,6-7,10-13,21H,5,8-9H2,1-2H3,(H,25,26,27)/t21-/m0/s1.
What are the key properties of (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 419.92 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136753756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).