1-(chloromethyl)benzotriazole

C7H6ClN3 — CID 3328222

IUPAC1-(chloromethyl)benzotriazole
SMILESClCn1nnc2ccccc21
InChIInChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2
InChIKeyVSEROABGEVRIRY-UHFFFAOYSA-N
MW167.60 g/mol
LogP1.63
Rot. Bonds1

About 1-(chloromethyl)benzotriazole

1-(chloromethyl)benzotriazole (PubChem CID 3328222) has the molecular formula C7H6ClN3 and a molecular weight of 167.60 g/mol. Its IUPAC name is 1-(chloromethyl)benzotriazole.

Molecular Properties

Compound Name1-(chloromethyl)benzotriazole
PubChem CID3328222
Molecular FormulaC7H6ClN3
Molecular Weight167.60 g/mol
Exact Mass167.03
IUPAC Name1-(chloromethyl)benzotriazole
SMILESClCn1nnc2ccccc21
InChIInChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2
InChIKeyVSEROABGEVRIRY-UHFFFAOYSA-N
XLogP1.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.60
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)benzotriazole?
The IUPAC name of 1-(chloromethyl)benzotriazole (CID 3328222) is 1-(chloromethyl)benzotriazole.
What is the SMILES notation for 1-(chloromethyl)benzotriazole?
The canonical SMILES for 1-(chloromethyl)benzotriazole is ClCn1nnc2ccccc21.
What is the InChIKey of 1-(chloromethyl)benzotriazole?
The InChIKey is VSEROABGEVRIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2.
What are the key properties of 1-(chloromethyl)benzotriazole?
1-(chloromethyl)benzotriazole has a molecular weight of 167.60 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)benzotriazole is sourced from PubChem (CID 3328222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).