(6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H15F3N4OS — CID 137238189

IUPAC(6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2[C@H](c3ccccc3C(F)(F)F)Nc3ccccc3[C@@H]2C(=O)N1
InChIInChI=1S/C18H15F3N4OS/c1-27-17-23-16(26)14-11-7-3-5-9-13(11)22-15(25(14)24-17)10-6-2-4-8-12(10)18(19,20)21/h2-9,14-15,22H,1H3,(H,23,24,26)/t14-,15-/m1/s1
InChIKeyVVBJLPYVONNUOZ-HUUCEWRRSA-N
MW392.41 g/mol
LogP3.94
Rot. Bonds1

About (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137238189) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137238189
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name(6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2[C@H](c3ccccc3C(F)(F)F)Nc3ccccc3[C@@H]2C(=O)N1
InChIInChI=1S/C18H15F3N4OS/c1-27-17-23-16(26)14-11-7-3-5-9-13(11)22-15(25(14)24-17)10-6-2-4-8-12(10)18(19,20)21/h2-9,14-15,22H,1H3,(H,23,24,26)/t14-,15-/m1/s1
InChIKeyVVBJLPYVONNUOZ-HUUCEWRRSA-N
XLogP3.94
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238007
(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237983
(6S,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237935
(6R,11bS)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237965
(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238206
(6S,11bS)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237942
(6S,11bS)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238102
(11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237986
(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238083
(6R,11bS)-6-(3-bromophenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238077
3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220295
3-oxido-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 4744964

Frequently Asked Questions

What is the IUPAC name of (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137238189) is (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2[C@H](c3ccccc3C(F)(F)F)Nc3ccccc3[C@@H]2C(=O)N1.
What is the InChIKey of (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is VVBJLPYVONNUOZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-27-17-23-16(26)14-11-7-3-5-9-13(11)22-15(25(14)24-17)10-6-2-4-8-12(10)18(19,20)21/h2-9,14-15,22H,1H3,(H,23,24,26)/t14-,15-/m1/s1.
What are the key properties of (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 392.41 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11bR)-3-methylsulfanyl-6-[2-(trifluoromethyl)phenyl]-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137238189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).