4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole

C6H9Cl4N3 — CID 170906085

IUPAC4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole
SMILESClC1C(Cl)C(Cl)C2NNNC2C1Cl
InChIInChI=1S/C6H9Cl4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h1-6,11-13H
InChIKeyCEGYWXPCYOKOFU-UHFFFAOYSA-N
MW264.97 g/mol
LogP0.78
Rot. Bonds

About 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole

4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole (PubChem CID 170906085) has the molecular formula C6H9Cl4N3 and a molecular weight of 264.97 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole
PubChem CID170906085
Molecular FormulaC6H9Cl4N3
Molecular Weight264.97 g/mol
Exact Mass262.96
IUPAC Name4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole
SMILESClC1C(Cl)C(Cl)C2NNNC2C1Cl
InChIInChI=1S/C6H9Cl4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h1-6,11-13H
InChIKeyCEGYWXPCYOKOFU-UHFFFAOYSA-N
XLogP0.78
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.97
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-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 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole?
The IUPAC name of 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole (CID 170906085) is 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole.
What is the SMILES notation for 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole?
The canonical SMILES for 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole is ClC1C(Cl)C(Cl)C2NNNC2C1Cl.
What is the InChIKey of 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole?
The InChIKey is CEGYWXPCYOKOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h1-6,11-13H.
What are the key properties of 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole?
4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole has a molecular weight of 264.97 g/mol, XLogP of 0.78, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole is sourced from PubChem (CID 170906085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).