5-(chloromethyl)-1-phenyltetrazole

C8H7ClN4 — CID 2793409

IUPAC5-(chloromethyl)-1-phenyltetrazole
SMILESClCc1nnnn1-c1ccccc1
InChIInChI=1S/C8H7ClN4/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKASHDYDHJFKPQK-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.40
Rot. Bonds2

About 5-(chloromethyl)-1-phenyltetrazole

5-(chloromethyl)-1-phenyltetrazole (PubChem CID 2793409) has the molecular formula C8H7ClN4 and a molecular weight of 194.62 g/mol. Its IUPAC name is 5-(chloromethyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-phenyltetrazole
PubChem CID2793409
Molecular FormulaC8H7ClN4
Molecular Weight194.62 g/mol
Exact Mass194.04
IUPAC Name5-(chloromethyl)-1-phenyltetrazole
SMILESClCc1nnnn1-c1ccccc1
InChIInChI=1S/C8H7ClN4/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKASHDYDHJFKPQK-UHFFFAOYSA-N
XLogP1.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-1-phenyltetrazole 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-(chloromethyl)-1-phenyltetrazole?
The IUPAC name of 5-(chloromethyl)-1-phenyltetrazole (CID 2793409) is 5-(chloromethyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-phenyltetrazole?
The canonical SMILES for 5-(chloromethyl)-1-phenyltetrazole is ClCc1nnnn1-c1ccccc1.
What is the InChIKey of 5-(chloromethyl)-1-phenyltetrazole?
The InChIKey is KASHDYDHJFKPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 5-(chloromethyl)-1-phenyltetrazole?
5-(chloromethyl)-1-phenyltetrazole has a molecular weight of 194.62 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-phenyltetrazole is sourced from PubChem (CID 2793409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).