3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C11H9ClF3N3 — CID 113302135

IUPAC3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF3N3/c1-18-9(6-12)16-17-10(18)7-3-2-4-8(5-7)11(13,14)15/h2-5H,6H2,1H3
InChIKeyGGTNQUPISAAJMK-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.24
Rot. Bonds2

About 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 113302135) has the molecular formula C11H9ClF3N3 and a molecular weight of 275.66 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID113302135
Molecular FormulaC11H9ClF3N3
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF3N3/c1-18-9(6-12)16-17-10(18)7-3-2-4-8(5-7)11(13,14)15/h2-5H,6H2,1H3
InChIKeyGGTNQUPISAAJMK-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.24
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)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 113302135) is 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(CCl)nnc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is GGTNQUPISAAJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3/c1-18-9(6-12)16-17-10(18)7-3-2-4-8(5-7)11(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 275.66 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 113302135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).