(11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one

C13H16N4OS — CID 137237986

IUPAC(11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2[C@@H](C(=O)N1)c1ccccc1NC2(C)C
InChIInChI=1S/C13H16N4OS/c1-13(2)15-9-7-5-4-6-8(9)10-11(18)14-12(19-3)16-17(10)13/h4-7,10,15H,1-3H3,(H,14,16,18)/t10-/m1/s1
InChIKeyFGUMFOIVEBTDKK-SNVBAGLBSA-N
MW276.37 g/mol
LogP1.96
Rot. Bonds

About (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one

(11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237986) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237986
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name(11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2[C@@H](C(=O)N1)c1ccccc1NC2(C)C
InChIInChI=1S/C13H16N4OS/c1-13(2)15-9-7-5-4-6-8(9)10-11(18)14-12(19-3)16-17(10)13/h4-7,10,15H,1-3H3,(H,14,16,18)/t10-/m1/s1
InChIKeyFGUMFOIVEBTDKK-SNVBAGLBSA-N
XLogP1.96
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(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
(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
(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238083
(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)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238206
(5R)-2-methylsulfanyl-5-phenyl-1H-pyrimidine-4,6-dione
CID 129385795
(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
(6R,11bS)-6-(3-bromophenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238077
(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,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237934
(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

Frequently Asked Questions

What is the IUPAC name of (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237986) is (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2[C@@H](C(=O)N1)c1ccccc1NC2(C)C.
What is the InChIKey of (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FGUMFOIVEBTDKK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-13(2)15-9-7-5-4-6-8(9)10-11(18)14-12(19-3)16-17(10)13/h4-7,10,15H,1-3H3,(H,14,16,18)/t10-/m1/s1.
What are the key properties of (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 276.37 g/mol, XLogP of 1.96, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-6,6-dimethyl-3-methylsulfanyl-7,11b-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).