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

C13H12N4OS — CID 2966359

IUPAC6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCC1=Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C13H12N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18-10)15-13(19-2)17-16-11/h4-7H,3H2,1-2H3
InChIKeyUIPKHDYTPHFKST-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.09
Rot. Bonds2

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

6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2966359) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2966359
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCC1=Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C13H12N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18-10)15-13(19-2)17-16-11/h4-7H,3H2,1-2H3
InChIKeyUIPKHDYTPHFKST-UHFFFAOYSA-N
XLogP3.09
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-ethyl-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 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2966359) is 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCC1=Nc2ccccc2-c2nnc(SC)nc2O1.
What is the InChIKey of 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is UIPKHDYTPHFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18-10)15-13(19-2)17-16-11/h4-7H,3H2,1-2H3.
What are the key properties of 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 272.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2966359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).