3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride

C8H13Cl2N3 — CID 75480554

IUPAC3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(CCl)nnc1C1CCC1
InChIInChI=1S/C8H12ClN3.ClH/c1-12-7(5-9)10-11-8(12)6-3-2-4-6;/h6H,2-5H2,1H3;1H
InChIKeyWKFBDKIBSNSVCL-UHFFFAOYSA-N
MW222.12 g/mol
LogP2.24
Rot. Bonds2

About 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride

3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride (PubChem CID 75480554) has the molecular formula C8H13Cl2N3 and a molecular weight of 222.12 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride
PubChem CID75480554
Molecular FormulaC8H13Cl2N3
Molecular Weight222.12 g/mol
Exact Mass221.05
IUPAC Name3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(CCl)nnc1C1CCC1
InChIInChI=1S/C8H12ClN3.ClH/c1-12-7(5-9)10-11-8(12)6-3-2-4-6;/h6H,2-5H2,1H3;1H
InChIKeyWKFBDKIBSNSVCL-UHFFFAOYSA-N
XLogP2.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 52.24
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)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride (CID 75480554) is 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride is Cl.Cn1c(CCl)nnc1C1CCC1.
What is the InChIKey of 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride?
The InChIKey is WKFBDKIBSNSVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3.ClH/c1-12-7(5-9)10-11-8(12)6-3-2-4-6;/h6H,2-5H2,1H3;1H.
What are the key properties of 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride has a molecular weight of 222.12 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclobutyl-4-methyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 75480554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).