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

C4H7Cl2N3 — CID 22381909

IUPAC3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride
SMILESCl.Cn1cnnc1CCl
InChIInChI=1S/C4H6ClN3.ClH/c1-8-3-6-7-4(8)2-5;/h3H,2H2,1H3;1H
InChIKeyHJBQTICLMSHPDY-UHFFFAOYSA-N
MW168.03 g/mol
LogP0.98
Rot. Bonds1

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

3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride (PubChem CID 22381909) has the molecular formula C4H7Cl2N3 and a molecular weight of 168.03 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride
PubChem CID22381909
Molecular FormulaC4H7Cl2N3
Molecular Weight168.03 g/mol
Exact Mass167.00
IUPAC Name3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride
SMILESCl.Cn1cnnc1CCl
InChIInChI=1S/C4H6ClN3.ClH/c1-8-3-6-7-4(8)2-5;/h3H,2H2,1H3;1H
InChIKeyHJBQTICLMSHPDY-UHFFFAOYSA-N
XLogP0.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.03
LogP ≤ 50.98
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-methyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride (CID 22381909) is 3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride is Cl.Cn1cnnc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride?
The InChIKey is HJBQTICLMSHPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3.ClH/c1-8-3-6-7-4(8)2-5;/h3H,2H2,1H3;1H.
What are the key properties of 3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride has a molecular weight of 168.03 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 22381909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).