(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C13H16N4OS — CID 137238083

IUPAC(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2[C@H](C)Nc3ccccc3[C@H]2C(=O)N1
InChIInChI=1S/C13H16N4OS/c1-3-19-13-15-12(18)11-9-6-4-5-7-10(9)14-8(2)17(11)16-13/h4-8,11,14H,3H2,1-2H3,(H,15,16,18)/t8-,11+/m1/s1
InChIKeyNIACJEQBLWZNMP-KCJUWKMLSA-N
MW276.37 g/mol
LogP1.96
Rot. Bonds1

About (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137238083) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137238083
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2[C@H](C)Nc3ccccc3[C@H]2C(=O)N1
InChIInChI=1S/C13H16N4OS/c1-3-19-13-15-12(18)11-9-6-4-5-7-10(9)14-8(2)17(11)16-13/h4-8,11,14H,3H2,1-2H3,(H,15,16,18)/t8-,11+/m1/s1
InChIKeyNIACJEQBLWZNMP-KCJUWKMLSA-N
XLogP1.96
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137238083) is (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2[C@H](C)Nc3ccccc3[C@H]2C(=O)N1.
What is the InChIKey of (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is NIACJEQBLWZNMP-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-19-13-15-12(18)11-9-6-4-5-7-10(9)14-8(2)17(11)16-13/h4-8,11,14H,3H2,1-2H3,(H,15,16,18)/t8-,11+/m1/s1.
What are the key properties of (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 276.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137238083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).