2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine

C13H13N5O2S — CID 114355158

IUPAC2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOCc1nnc2sc(C3CNc4ccccc4O3)nn12
InChIInChI=1S/C13H13N5O2S/c1-19-7-11-15-16-13-18(11)17-12(21-13)10-6-14-8-4-2-3-5-9(8)20-10/h2-5,10,14H,6-7H2,1H3
InChIKeyRZOHHULQMIJJEP-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.88
Rot. Bonds3

About 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine

2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 114355158) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID114355158
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOCc1nnc2sc(C3CNc4ccccc4O3)nn12
InChIInChI=1S/C13H13N5O2S/c1-19-7-11-15-16-13-18(11)17-12(21-13)10-6-14-8-4-2-3-5-9(8)20-10/h2-5,10,14H,6-7H2,1H3
InChIKeyRZOHHULQMIJJEP-UHFFFAOYSA-N
XLogP1.88
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine 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 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 114355158) is 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine is COCc1nnc2sc(C3CNc4ccccc4O3)nn12.
What is the InChIKey of 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is RZOHHULQMIJJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-19-7-11-15-16-13-18(11)17-12(21-13)10-6-14-8-4-2-3-5-9(8)20-10/h2-5,10,14H,6-7H2,1H3.
What are the key properties of 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine?
2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 303.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 114355158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).