3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H14N4S — CID 662651

IUPAC3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cccc(-c2nnc3n2N=C(c2ccccc2)CS3)c1
InChIInChI=1S/C17H14N4S/c1-12-6-5-9-14(10-12)16-18-19-17-21(16)20-15(11-22-17)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyMVCRJTYRSKOGAB-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.61
Rot. Bonds2

About 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662651) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662651
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1cccc(-c2nnc3n2N=C(c2ccccc2)CS3)c1
InChIInChI=1S/C17H14N4S/c1-12-6-5-9-14(10-12)16-18-19-17-21(16)20-15(11-22-17)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyMVCRJTYRSKOGAB-UHFFFAOYSA-N
XLogP3.61
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 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-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662651) is 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1cccc(-c2nnc3n2N=C(c2ccccc2)CS3)c1.
What is the InChIKey of 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is MVCRJTYRSKOGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-12-6-5-9-14(10-12)16-18-19-17-21(16)20-15(11-22-17)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 306.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).