3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride

C9H9Cl2N3 — CID 86811650

IUPAC3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride
SMILESCl.ClCc1nncn1-c1ccccc1
InChIInChI=1S/C9H8ClN3.ClH/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8;/h1-5,7H,6H2;1H
InChIKeyBQARLCNKIONASR-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.43
Rot. Bonds2

About 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride

3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride (PubChem CID 86811650) has the molecular formula C9H9Cl2N3 and a molecular weight of 230.10 g/mol. Its IUPAC name is 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride
PubChem CID86811650
Molecular FormulaC9H9Cl2N3
Molecular Weight230.10 g/mol
Exact Mass229.02
IUPAC Name3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride
SMILESCl.ClCc1nncn1-c1ccccc1
InChIInChI=1S/C9H8ClN3.ClH/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8;/h1-5,7H,6H2;1H
InChIKeyBQARLCNKIONASR-UHFFFAOYSA-N
XLogP2.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.43
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 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride (CID 86811650) is 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride is Cl.ClCc1nncn1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride?
The InChIKey is BQARLCNKIONASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3.ClH/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8;/h1-5,7H,6H2;1H.
What are the key properties of 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride has a molecular weight of 230.10 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-phenyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 86811650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).