2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate

C21H20F3N3O2 — CID 134313447

IUPAC2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate
SMILESCC(C)COC(=O)Cn1nnc(-c2ccccc2C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C21H20F3N3O2/c1-14(2)13-29-18(28)12-27-20(15-8-4-3-5-9-15)19(25-26-27)16-10-6-7-11-17(16)21(22,23)24/h3-11,14H,12-13H2,1-2H3
InChIKeyMWXDWTBOHCTOCQ-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.83
Rot. Bonds6

About 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate

2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate (PubChem CID 134313447) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate
PubChem CID134313447
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate
SMILESCC(C)COC(=O)Cn1nnc(-c2ccccc2C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C21H20F3N3O2/c1-14(2)13-29-18(28)12-27-20(15-8-4-3-5-9-15)19(25-26-27)16-10-6-7-11-17(16)21(22,23)24/h3-11,14H,12-13H2,1-2H3
InChIKeyMWXDWTBOHCTOCQ-UHFFFAOYSA-N
XLogP4.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate 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 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate (CID 134313447) is 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate is CC(C)COC(=O)Cn1nnc(-c2ccccc2C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The InChIKey is MWXDWTBOHCTOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-14(2)13-29-18(28)12-27-20(15-8-4-3-5-9-15)19(25-26-27)16-10-6-7-11-17(16)21(22,23)24/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate has a molecular weight of 403.40 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[5-phenyl-4-[2-(trifluoromethyl)phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 134313447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).