3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H16N4OS — CID 850296

IUPAC3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1Cc1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C18H16N4OS/c1-13-7-5-6-8-14(13)11-16-19-20-18-22(16)21-17(24-18)12-23-15-9-3-2-4-10-15/h2-10H,11-12H2,1H3
InChIKeyBREIHWZDWMFKIZ-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.66
Rot. Bonds5

About 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850296) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850296
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1Cc1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C18H16N4OS/c1-13-7-5-6-8-14(13)11-16-19-20-18-22(16)21-17(24-18)12-23-15-9-3-2-4-10-15/h2-10H,11-12H2,1H3
InChIKeyBREIHWZDWMFKIZ-UHFFFAOYSA-N
XLogP3.66
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 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-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850296) is 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1Cc1nnc2sc(COc3ccccc3)nn12.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BREIHWZDWMFKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-13-7-5-6-8-14(13)11-16-19-20-18-22(16)21-17(24-18)12-23-15-9-3-2-4-10-15/h2-10H,11-12H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 336.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).