2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole

C20H14N4S — CID 127051829

IUPAC2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole
SMILESCc1cc(-c2nc3ccccc3s2)ccc1-n1nnc2ccccc21
InChIInChI=1S/C20H14N4S/c1-13-12-14(20-21-16-7-3-5-9-19(16)25-20)10-11-17(13)24-18-8-4-2-6-15(18)22-23-24/h2-12H,1H3
InChIKeyZRDWMRSXWUJMQU-UHFFFAOYSA-N
MW342.43 g/mol
LogP5.01
Rot. Bonds2

About 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole

2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole (PubChem CID 127051829) has the molecular formula C20H14N4S and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole
PubChem CID127051829
Molecular FormulaC20H14N4S
Molecular Weight342.43 g/mol
Exact Mass342.09
IUPAC Name2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole
SMILESCc1cc(-c2nc3ccccc3s2)ccc1-n1nnc2ccccc21
InChIInChI=1S/C20H14N4S/c1-13-12-14(20-21-16-7-3-5-9-19(16)25-20)10-11-17(13)24-18-8-4-2-6-15(18)22-23-24/h2-12H,1H3
InChIKeyZRDWMRSXWUJMQU-UHFFFAOYSA-N
XLogP5.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-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 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole (CID 127051829) is 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole is Cc1cc(-c2nc3ccccc3s2)ccc1-n1nnc2ccccc21.
What is the InChIKey of 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole?
The InChIKey is ZRDWMRSXWUJMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S/c1-13-12-14(20-21-16-7-3-5-9-19(16)25-20)10-11-17(13)24-18-8-4-2-6-15(18)22-23-24/h2-12H,1H3.
What are the key properties of 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole?
2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole has a molecular weight of 342.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzotriazol-1-yl)-3-methylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 127051829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).