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

C11H8N4OS — CID 3246756

IUPAC3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIInChI=1S/C11H8N4OS/c1-17-11-13-10-9(14-15-11)7-4-2-3-5-8(7)12-6-16-10/h2-6H,1H3
InChIKeyXAPFAQBAOMGDOO-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.31
Rot. Bonds1

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

3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 3246756) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID3246756
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIInChI=1S/C11H8N4OS/c1-17-11-13-10-9(14-15-11)7-4-2-3-5-8(7)12-6-16-10/h2-6H,1H3
InChIKeyXAPFAQBAOMGDOO-UHFFFAOYSA-N
XLogP2.31
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methylsulfanyl-[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 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 3246756) is 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)OC=Nc1ccccc1-2.
What is the InChIKey of 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is XAPFAQBAOMGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c1-17-11-13-10-9(14-15-11)7-4-2-3-5-8(7)12-6-16-10/h2-6H,1H3.
What are the key properties of 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 244.28 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 3246756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).