5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole

C16H12N4S — CID 139319476

IUPAC5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole
SMILESC=Cc1cc(-n2nnc3ccccc32)cc2nc(C)sc12
InChIInChI=1S/C16H12N4S/c1-3-11-8-12(9-14-16(11)21-10(2)17-14)20-15-7-5-4-6-13(15)18-19-20/h3-9H,1H2,2H3
InChIKeyBFNZBNJVMTZXMI-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.98
Rot. Bonds2

About 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole

5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole (PubChem CID 139319476) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole
PubChem CID139319476
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole
SMILESC=Cc1cc(-n2nnc3ccccc32)cc2nc(C)sc12
InChIInChI=1S/C16H12N4S/c1-3-11-8-12(9-14-16(11)21-10(2)17-14)20-15-7-5-4-6-13(15)18-19-20/h3-9H,1H2,2H3
InChIKeyBFNZBNJVMTZXMI-UHFFFAOYSA-N
XLogP3.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole 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 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole (CID 139319476) is 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole is C=Cc1cc(-n2nnc3ccccc32)cc2nc(C)sc12.
What is the InChIKey of 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole?
The InChIKey is BFNZBNJVMTZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-3-11-8-12(9-14-16(11)21-10(2)17-14)20-15-7-5-4-6-13(15)18-19-20/h3-9H,1H2,2H3.
What are the key properties of 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole?
5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole has a molecular weight of 292.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-yl)-7-ethenyl-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 139319476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).