5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole

C14H15ClF3N3O — CID 56769593

IUPAC5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole
SMILESCC(C)(C)c1c(CCl)nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15ClF3N3O/c1-13(2,3)12-11(8-15)19-20-21(12)9-4-6-10(7-5-9)22-14(16,17)18/h4-7H,8H2,1-3H3
InChIKeyGUPGXIRYSXVXGH-UHFFFAOYSA-N
MW333.74 g/mol
LogP4.20
Rot. Bonds3

About 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole

5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 56769593) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole
PubChem CID56769593
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole
SMILESCC(C)(C)c1c(CCl)nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15ClF3N3O/c1-13(2,3)12-11(8-15)19-20-21(12)9-4-6-10(7-5-9)22-14(16,17)18/h4-7H,8H2,1-3H3
InChIKeyGUPGXIRYSXVXGH-UHFFFAOYSA-N
XLogP4.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole (CID 56769593) is 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole is CC(C)(C)c1c(CCl)nnn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole?
The InChIKey is GUPGXIRYSXVXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c1-13(2,3)12-11(8-15)19-20-21(12)9-4-6-10(7-5-9)22-14(16,17)18/h4-7H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole?
5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 333.74 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(chloromethyl)-1-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 56769593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).