4-(chloromethyl)-1-methyltriazole;hydrochloride

C4H7Cl2N3 — CID 22321555

IUPAC4-(chloromethyl)-1-methyltriazole;hydrochloride
SMILESCl.Cn1cc(CCl)nn1
InChIInChI=1S/C4H6ClN3.ClH/c1-8-3-4(2-5)6-7-8;/h3H,2H2,1H3;1H
InChIKeyRQFSVVQAZHHIBW-UHFFFAOYSA-N
MW168.03 g/mol
LogP0.98
Rot. Bonds1

About 4-(chloromethyl)-1-methyltriazole;hydrochloride

4-(chloromethyl)-1-methyltriazole;hydrochloride (PubChem CID 22321555) has the molecular formula C4H7Cl2N3 and a molecular weight of 168.03 g/mol. Its IUPAC name is 4-(chloromethyl)-1-methyltriazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-1-methyltriazole;hydrochloride
PubChem CID22321555
Molecular FormulaC4H7Cl2N3
Molecular Weight168.03 g/mol
Exact Mass167.00
IUPAC Name4-(chloromethyl)-1-methyltriazole;hydrochloride
SMILESCl.Cn1cc(CCl)nn1
InChIInChI=1S/C4H6ClN3.ClH/c1-8-3-4(2-5)6-7-8;/h3H,2H2,1H3;1H
InChIKeyRQFSVVQAZHHIBW-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 4-(chloromethyl)-1-methyltriazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-1-methyltriazole;hydrochloride (CID 22321555) is 4-(chloromethyl)-1-methyltriazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-1-methyltriazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-1-methyltriazole;hydrochloride is Cl.Cn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-methyltriazole;hydrochloride?
The InChIKey is RQFSVVQAZHHIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3.ClH/c1-8-3-4(2-5)6-7-8;/h3H,2H2,1H3;1H.
What are the key properties of 4-(chloromethyl)-1-methyltriazole;hydrochloride?
4-(chloromethyl)-1-methyltriazole;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 4-(chloromethyl)-1-methyltriazole;hydrochloride is sourced from PubChem (CID 22321555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).