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

C3H5Cl2N3 — CID 13268168

IUPAC1-(chloromethyl)-1,2,4-triazole;hydrochloride
SMILESCl.ClCn1cncn1
InChIInChI=1S/C3H4ClN3.ClH/c4-1-7-3-5-2-6-7;/h2-3H,1H2;1H
InChIKeyGXVWDLWTFIDZLR-UHFFFAOYSA-N
MW154.00 g/mol
LogP0.90
Rot. Bonds1

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

1-(chloromethyl)-1,2,4-triazole;hydrochloride (PubChem CID 13268168) has the molecular formula C3H5Cl2N3 and a molecular weight of 154.00 g/mol. Its IUPAC name is 1-(chloromethyl)-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name1-(chloromethyl)-1,2,4-triazole;hydrochloride
PubChem CID13268168
Molecular FormulaC3H5Cl2N3
Molecular Weight154.00 g/mol
Exact Mass152.99
IUPAC Name1-(chloromethyl)-1,2,4-triazole;hydrochloride
SMILESCl.ClCn1cncn1
InChIInChI=1S/C3H4ClN3.ClH/c4-1-7-3-5-2-6-7;/h2-3H,1H2;1H
InChIKeyGXVWDLWTFIDZLR-UHFFFAOYSA-N
XLogP0.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.00
LogP ≤ 50.90
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)-1,2,4-triazole;hydrochloride?
The IUPAC name of 1-(chloromethyl)-1,2,4-triazole;hydrochloride (CID 13268168) is 1-(chloromethyl)-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 1-(chloromethyl)-1,2,4-triazole;hydrochloride?
The canonical SMILES for 1-(chloromethyl)-1,2,4-triazole;hydrochloride is Cl.ClCn1cncn1.
What is the InChIKey of 1-(chloromethyl)-1,2,4-triazole;hydrochloride?
The InChIKey is GXVWDLWTFIDZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3.ClH/c4-1-7-3-5-2-6-7;/h2-3H,1H2;1H.
What are the key properties of 1-(chloromethyl)-1,2,4-triazole;hydrochloride?
1-(chloromethyl)-1,2,4-triazole;hydrochloride has a molecular weight of 154.00 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 13268168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).