3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole

C8H11ClF3N3 — CID 115398650

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-5(2)4-15-6(3-9)13-14-7(15)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyLZWJLFJXRVHTFR-UHFFFAOYSA-N
MW241.64 g/mol
LogP2.69
Rot. Bonds3

About 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole

3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 115398650) has the molecular formula C8H11ClF3N3 and a molecular weight of 241.64 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID115398650
Molecular FormulaC8H11ClF3N3
Molecular Weight241.64 g/mol
Exact Mass241.06
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-5(2)4-15-6(3-9)13-14-7(15)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyLZWJLFJXRVHTFR-UHFFFAOYSA-N
XLogP2.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.69
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)-5-(2-methoxyethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398622
3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398551
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523057
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
3-(chloromethyl)-4-(2-methylpropyl)-5-(propoxymethyl)-1,2,4-triazole
CID 107944088
3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398566
3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398672
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
CID 115398567
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302199

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole (CID 115398650) is 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is LZWJLFJXRVHTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3/c1-5(2)4-15-6(3-9)13-14-7(15)8(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 241.64 g/mol, XLogP of 2.69, 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)-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 115398650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).