(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

C19H19F3N4O2 — CID 135904569

IUPAC(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
SMILESCCOc1ccccc1[C@@H]1C2=C(C[C@H](C)CC2=O)Nc2nc(C(F)(F)F)nn21
InChIInChI=1S/C19H19F3N4O2/c1-3-28-14-7-5-4-6-11(14)16-15-12(8-10(2)9-13(15)27)23-18-24-17(19(20,21)22)25-26(16)18/h4-7,10,16H,3,8-9H2,1-2H3,(H,23,24,25)/t10-,16+/m0/s1
InChIKeySIBRPEWKTLAKLL-MGPLVRAMSA-N
MW392.38 g/mol
LogP3.96
Rot. Bonds3

About (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

(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 (PubChem CID 135904569) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135904569
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name(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
SMILESCCOc1ccccc1[C@@H]1C2=C(C[C@H](C)CC2=O)Nc2nc(C(F)(F)F)nn21
InChIInChI=1S/C19H19F3N4O2/c1-3-28-14-7-5-4-6-11(14)16-15-12(8-10(2)9-13(15)27)23-18-24-17(19(20,21)22)25-26(16)18/h4-7,10,16H,3,8-9H2,1-2H3,(H,23,24,25)/t10-,16+/m0/s1
InChIKeySIBRPEWKTLAKLL-MGPLVRAMSA-N
XLogP3.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4912474
(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
(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
(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
(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
(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
(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
9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735377
(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904621
9-(2-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696221

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccccc1[C@@H]1C2=C(C[C@H](C)CC2=O)Nc2nc(C(F)(F)F)nn21.
What is the InChIKey of (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?
The InChIKey is SIBRPEWKTLAKLL-MGPLVRAMSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-3-28-14-7-5-4-6-11(14)16-15-12(8-10(2)9-13(15)27)23-18-24-17(19(20,21)22)25-26(16)18/h4-7,10,16H,3,8-9H2,1-2H3,(H,23,24,25)/t10-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135904569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).