1-benzyl-5-(trichloromethyl)tetrazole

C9H7Cl3N4 — CID 69032127

IUPAC1-benzyl-5-(trichloromethyl)tetrazole
SMILESClC(Cl)(Cl)c1nnnn1Cc1ccccc1
InChIInChI=1S/C9H7Cl3N4/c10-9(11,12)8-13-14-15-16(8)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyCBIXXNRXJRIVBN-UHFFFAOYSA-N
MW277.54 g/mol
LogP2.55
Rot. Bonds2

About 1-benzyl-5-(trichloromethyl)tetrazole

1-benzyl-5-(trichloromethyl)tetrazole (PubChem CID 69032127) has the molecular formula C9H7Cl3N4 and a molecular weight of 277.54 g/mol. Its IUPAC name is 1-benzyl-5-(trichloromethyl)tetrazole.

Molecular Properties

Compound Name1-benzyl-5-(trichloromethyl)tetrazole
PubChem CID69032127
Molecular FormulaC9H7Cl3N4
Molecular Weight277.54 g/mol
Exact Mass275.97
IUPAC Name1-benzyl-5-(trichloromethyl)tetrazole
SMILESClC(Cl)(Cl)c1nnnn1Cc1ccccc1
InChIInChI=1S/C9H7Cl3N4/c10-9(11,12)8-13-14-15-16(8)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyCBIXXNRXJRIVBN-UHFFFAOYSA-N
XLogP2.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-(trichloromethyl)tetrazole 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-benzyl-5-(trichloromethyl)tetrazole?
The IUPAC name of 1-benzyl-5-(trichloromethyl)tetrazole (CID 69032127) is 1-benzyl-5-(trichloromethyl)tetrazole.
What is the SMILES notation for 1-benzyl-5-(trichloromethyl)tetrazole?
The canonical SMILES for 1-benzyl-5-(trichloromethyl)tetrazole is ClC(Cl)(Cl)c1nnnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(trichloromethyl)tetrazole?
The InChIKey is CBIXXNRXJRIVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3N4/c10-9(11,12)8-13-14-15-16(8)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1-benzyl-5-(trichloromethyl)tetrazole?
1-benzyl-5-(trichloromethyl)tetrazole has a molecular weight of 277.54 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(trichloromethyl)tetrazole is sourced from PubChem (CID 69032127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).