1-(benzotriazol-1-ylsulfonyl)benzotriazole

C12H8N6O2S — CID 3803232

IUPAC1-(benzotriazol-1-ylsulfonyl)benzotriazole
SMILESO=S(=O)(n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C12H8N6O2S/c19-21(20,17-11-7-3-1-5-9(11)13-15-17)18-12-8-4-2-6-10(12)14-16-18/h1-8H
InChIKeyZMQWQIKSNUOHQT-UHFFFAOYSA-N
MW300.30 g/mol
LogP0.82
Rot. Bonds2

About 1-(benzotriazol-1-ylsulfonyl)benzotriazole

1-(benzotriazol-1-ylsulfonyl)benzotriazole (PubChem CID 3803232) has the molecular formula C12H8N6O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is 1-(benzotriazol-1-ylsulfonyl)benzotriazole.

Molecular Properties

Compound Name1-(benzotriazol-1-ylsulfonyl)benzotriazole
PubChem CID3803232
Molecular FormulaC12H8N6O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Name1-(benzotriazol-1-ylsulfonyl)benzotriazole
SMILESO=S(=O)(n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C12H8N6O2S/c19-21(20,17-11-7-3-1-5-9(11)13-15-17)18-12-8-4-2-6-10(12)14-16-18/h1-8H
InChIKeyZMQWQIKSNUOHQT-UHFFFAOYSA-N
XLogP0.82
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(benzotriazol-1-ylsulfonyl)benzotriazole 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 1-(benzotriazol-1-ylsulfonyl)benzotriazole?
The IUPAC name of 1-(benzotriazol-1-ylsulfonyl)benzotriazole (CID 3803232) is 1-(benzotriazol-1-ylsulfonyl)benzotriazole.
What is the SMILES notation for 1-(benzotriazol-1-ylsulfonyl)benzotriazole?
The canonical SMILES for 1-(benzotriazol-1-ylsulfonyl)benzotriazole is O=S(=O)(n1nnc2ccccc21)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-ylsulfonyl)benzotriazole?
The InChIKey is ZMQWQIKSNUOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2S/c19-21(20,17-11-7-3-1-5-9(11)13-15-17)18-12-8-4-2-6-10(12)14-16-18/h1-8H.
What are the key properties of 1-(benzotriazol-1-ylsulfonyl)benzotriazole?
1-(benzotriazol-1-ylsulfonyl)benzotriazole has a molecular weight of 300.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-ylsulfonyl)benzotriazole is sourced from PubChem (CID 3803232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).