butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate

C20H20FN3O2 — CID 59363137

IUPACbutyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccccc2F)c1-c1ccccc1
InChIInChI=1S/C20H20FN3O2/c1-2-3-13-26-18(25)14-24-20(15-9-5-4-6-10-15)19(22-23-24)16-11-7-8-12-17(16)21/h4-12H,2-3,13-14H2,1H3
InChIKeyLLBYDYKSJYGYME-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.09
Rot. Bonds7

About butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate

butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate (PubChem CID 59363137) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate
PubChem CID59363137
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Namebutyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2ccccc2F)c1-c1ccccc1
InChIInChI=1S/C20H20FN3O2/c1-2-3-13-26-18(25)14-24-20(15-9-5-4-6-10-15)19(22-23-24)16-11-7-8-12-17(16)21/h4-12H,2-3,13-14H2,1H3
InChIKeyLLBYDYKSJYGYME-UHFFFAOYSA-N
XLogP4.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.09
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-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate?
The IUPAC name of butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate (CID 59363137) is butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate?
The canonical SMILES for butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate is CCCCOC(=O)Cn1nnc(-c2ccccc2F)c1-c1ccccc1.
What is the InChIKey of butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate?
The InChIKey is LLBYDYKSJYGYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-2-3-13-26-18(25)14-24-20(15-9-5-4-6-10-15)19(22-23-24)16-11-7-8-12-17(16)21/h4-12H,2-3,13-14H2,1H3.
What are the key properties of butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate?
butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate has a molecular weight of 353.40 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(2-fluorophenyl)-5-phenyltriazol-1-yl]acetate is sourced from PubChem (CID 59363137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).