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

C21H20F3N3O2 — CID 59363143

IUPACbutyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-2-3-13-29-18(28)14-27-20(16-9-11-17(12-10-16)21(22,23)24)19(25-26-27)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3
InChIKeyQLEMCZVBGNDSKL-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.97
Rot. Bonds7

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

butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate (PubChem CID 59363143) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate
PubChem CID59363143
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Namebutyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-2-3-13-29-18(28)14-27-20(16-9-11-17(12-10-16)21(22,23)24)19(25-26-27)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3
InChIKeyQLEMCZVBGNDSKL-UHFFFAOYSA-N
XLogP4.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The IUPAC name of butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate (CID 59363143) is butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The canonical SMILES for butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate is CCCCOC(=O)Cn1nnc(-c2ccccc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
The InChIKey is QLEMCZVBGNDSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-2-3-13-29-18(28)14-27-20(16-9-11-17(12-10-16)21(22,23)24)19(25-26-27)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3.
What are the key properties of butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate?
butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate has a molecular weight of 403.40 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-phenyl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetate is sourced from PubChem (CID 59363143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).