(6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C13H14N4OS — CID 137237332

IUPAC(6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCC[C@H]1N=c2ccccc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C13H14N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18)15-13(19-2)16-17(10)11/h4-7,10H,3H2,1-2H3,(H,15,16,18)/t10-/m0/s1
InChIKeySXSUQJUTMAEADO-JTQLQIEISA-N
MW274.35 g/mol
LogP0.23
Rot. Bonds1

About (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237332) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237332
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name(6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCC[C@H]1N=c2ccccc2=C2C(=O)NC(SC)=NN21
InChIInChI=1S/C13H14N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18)15-13(19-2)16-17(10)11/h4-7,10H,3H2,1-2H3,(H,15,16,18)/t10-/m0/s1
InChIKeySXSUQJUTMAEADO-JTQLQIEISA-N
XLogP0.23
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237332) is (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CC[C@H]1N=c2ccccc2=C2C(=O)NC(SC)=NN21.
What is the InChIKey of (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SXSUQJUTMAEADO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18)15-13(19-2)16-17(10)11/h4-7,10H,3H2,1-2H3,(H,15,16,18)/t10-/m0/s1.
What are the key properties of (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 274.35 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-ethyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).