1-[2-(chloromethyl)phenyl]triazole

C9H8ClN3 — CID 140640955

IUPAC1-[2-(chloromethyl)phenyl]triazole
SMILESClCc1ccccc1-n1ccnn1
InChIInChI=1S/C9H8ClN3/c10-7-8-3-1-2-4-9(8)13-6-5-11-12-13/h1-6H,7H2
InChIKeyZNJONZLAGTZJFZ-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.01
Rot. Bonds2

About 1-[2-(chloromethyl)phenyl]triazole

1-[2-(chloromethyl)phenyl]triazole (PubChem CID 140640955) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 1-[2-(chloromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-[2-(chloromethyl)phenyl]triazole
PubChem CID140640955
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name1-[2-(chloromethyl)phenyl]triazole
SMILESClCc1ccccc1-n1ccnn1
InChIInChI=1S/C9H8ClN3/c10-7-8-3-1-2-4-9(8)13-6-5-11-12-13/h1-6H,7H2
InChIKeyZNJONZLAGTZJFZ-UHFFFAOYSA-N
XLogP2.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.01
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-[2-(chloromethyl)phenyl]triazole?
The IUPAC name of 1-[2-(chloromethyl)phenyl]triazole (CID 140640955) is 1-[2-(chloromethyl)phenyl]triazole.
What is the SMILES notation for 1-[2-(chloromethyl)phenyl]triazole?
The canonical SMILES for 1-[2-(chloromethyl)phenyl]triazole is ClCc1ccccc1-n1ccnn1.
What is the InChIKey of 1-[2-(chloromethyl)phenyl]triazole?
The InChIKey is ZNJONZLAGTZJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-7-8-3-1-2-4-9(8)13-6-5-11-12-13/h1-6H,7H2.
What are the key properties of 1-[2-(chloromethyl)phenyl]triazole?
1-[2-(chloromethyl)phenyl]triazole has a molecular weight of 193.64 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)phenyl]triazole is sourced from PubChem (CID 140640955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).