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

C19H20F3N5O — CID 135904524

IUPAC(6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESC[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(N(C)C)cc1
InChIInChI=1S/C19H20F3N5O/c1-10-8-13-15(14(28)9-10)16(11-4-6-12(7-5-11)26(2)3)27-18(23-13)24-17(25-27)19(20,21)22/h4-7,10,16H,8-9H2,1-3H3,(H,23,24,25)/t10-,16-/m1/s1
InChIKeyPDHJRPQHFBAXFM-QLJPJBMISA-N
MW391.40 g/mol
LogP3.63
Rot. Bonds2

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

(6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135904524) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135904524
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name(6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESC[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(N(C)C)cc1
InChIInChI=1S/C19H20F3N5O/c1-10-8-13-15(14(28)9-10)16(11-4-6-12(7-5-11)26(2)3)27-18(23-13)24-17(25-27)19(20,21)22/h4-7,10,16H,8-9H2,1-3H3,(H,23,24,25)/t10-,16-/m1/s1
InChIKeyPDHJRPQHFBAXFM-QLJPJBMISA-N
XLogP3.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-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

(6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904553
(6S,9R)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904551
(6S,9S)-9-[4-(dimethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881657
(6R,9R)-6-methyl-9-(2-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934276
(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
(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-dichlorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904578
9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4859237
(6S,9R)-9-(2-ethoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904569
(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,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881708
(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

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135904524) is (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-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-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(N(C)C)cc1.
What is the InChIKey of (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PDHJRPQHFBAXFM-QLJPJBMISA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-10-8-13-15(14(28)9-10)16(11-4-6-12(7-5-11)26(2)3)27-18(23-13)24-17(25-27)19(20,21)22/h4-7,10,16H,8-9H2,1-3H3,(H,23,24,25)/t10-,16-/m1/s1.
What are the key properties of (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 391.40 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135904524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).