6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C12H16N4OS — CID 24871155

IUPAC6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(C)NC1=C2CCCC1
InChIInChI=1S/C12H16N4OS/c1-7-13-9-6-4-3-5-8(9)10-11(17-7)14-12(18-2)16-15-10/h7,13H,3-6H2,1-2H3
InChIKeyGKWRQNWMDXSSOF-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.21
Rot. Bonds1

About 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 24871155) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID24871155
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(C)NC1=C2CCCC1
InChIInChI=1S/C12H16N4OS/c1-7-13-9-6-4-3-5-8(9)10-11(17-7)14-12(18-2)16-15-10/h7,13H,3-6H2,1-2H3
InChIKeyGKWRQNWMDXSSOF-UHFFFAOYSA-N
XLogP2.21
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 24871155) is 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)OC(C)NC1=C2CCCC1.
What is the InChIKey of 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is GKWRQNWMDXSSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-7-13-9-6-4-3-5-8(9)10-11(17-7)14-12(18-2)16-15-10/h7,13H,3-6H2,1-2H3.
What are the key properties of 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 264.35 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfanyl-6,7,8,9,10,11-hexahydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 24871155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).