3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole

C7H12ClN3 — CID 22938731

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1CCl
InChIInChI=1S/C7H12ClN3/c1-6(2)4-11-5-9-10-7(11)3-8/h5-6H,3-4H2,1-2H3
InChIKeyOAHHCSNNJSJBGJ-UHFFFAOYSA-N
MW173.65 g/mol
LogP1.67
Rot. Bonds3

About 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 22938731) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID22938731
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1CCl
InChIInChI=1S/C7H12ClN3/c1-6(2)4-11-5-9-10-7(11)3-8/h5-6H,3-4H2,1-2H3
InChIKeyOAHHCSNNJSJBGJ-UHFFFAOYSA-N
XLogP1.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole
CID 23462358
4-ethyl-3-methyl-4H-1,2,4-triazole
CID 12278549
4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
3-(chloromethyl)-4-methyl-4H-1,2,4-triazole hydrochloride
CID 22381909
3-(Chloromethyl)-4-Ethyl-4H-1,2,4-Triazole
CID 22938787
5-(chloromethyl)-1-ethyl-1H-1,2,4-triazole hydrochloride
CID 23003192
3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole hydrochloride
CID 43810809
3-methyl-4-propyl-4H-1,2,4-triazole
CID 53870217
3-(chloromethyl)-5-ethyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 54594323
5-(Chloromethyl)-1-methyl-1H-1,2,4-triazole
CID 10419219
3-(chloromethyl)-5-cyclopropyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 50988486
3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole hydrochloride
CID 71756395

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 22938731) is 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is OAHHCSNNJSJBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3/c1-6(2)4-11-5-9-10-7(11)3-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 173.65 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 22938731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).