6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C12H10N4OS — CID 2960876

IUPAC6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(C)=Nc1ccccc1-2
InChIInChI=1S/C12H10N4OS/c1-7-13-9-6-4-3-5-8(9)10-11(17-7)14-12(18-2)16-15-10/h3-6H,1-2H3
InChIKeyPRZUAWFPYCKHHY-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.70
Rot. Bonds1

About 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2960876) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2960876
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(C)=Nc1ccccc1-2
InChIInChI=1S/C12H10N4OS/c1-7-13-9-6-4-3-5-8(9)10-11(17-7)14-12(18-2)16-15-10/h3-6H,1-2H3
InChIKeyPRZUAWFPYCKHHY-UHFFFAOYSA-N
XLogP2.70
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_67_A(1)', 'substructure': 'N/A'}

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Related Compounds

6-(4-Methylcyclohex-3-en-1-yl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2849332
3-ethylsulfanyl-6,6-dimethyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856289
3-ethylthiospiro[7H-benzo[d]1,2,4-triazino[6,5-f]1,3-oxazepine-6,1'-cyclopenta ne]
CID 3163217
3-(Methylthio)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 3246756
3-(Allylthio)-10-bromo[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 3246774
1-(6-methyl-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
CID 5308337
3-(Prop-2-enylthio)-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 5310882
3-(Butylthio)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 5738387
10-Bromo-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 5739636
1-[3-(butylsulfanyl)-6-methyl[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
CID 5731576
6-Ethyl-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2966359
1-[(6S)-3-butylsulfanyl-6-ethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407479

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2960876) is 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)OC(C)=Nc1ccccc1-2.
What is the InChIKey of 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is PRZUAWFPYCKHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-7-13-9-6-4-3-5-8(9)10-11(17-7)14-12(18-2)16-15-10/h3-6H,1-2H3.
What are the key properties of 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 258.31 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2960876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).