butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate

C20H19F2N3O2 — CID 59363139

IUPACbutyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2cccc(F)c2)c1-c1cccc(F)c1
InChIInChI=1S/C20H19F2N3O2/c1-2-3-10-27-18(26)13-25-20(15-7-5-9-17(22)12-15)19(23-24-25)14-6-4-8-16(21)11-14/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyBOUSLEAOWZSSNR-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.23
Rot. Bonds7

About butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate

butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate (PubChem CID 59363139) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate
PubChem CID59363139
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namebutyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1nnc(-c2cccc(F)c2)c1-c1cccc(F)c1
InChIInChI=1S/C20H19F2N3O2/c1-2-3-10-27-18(26)13-25-20(15-7-5-9-17(22)12-15)19(23-24-25)14-6-4-8-16(21)11-14/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyBOUSLEAOWZSSNR-UHFFFAOYSA-N
XLogP4.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.23
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-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate?
The IUPAC name of butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate (CID 59363139) is butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate?
The canonical SMILES for butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate is CCCCOC(=O)Cn1nnc(-c2cccc(F)c2)c1-c1cccc(F)c1.
What is the InChIKey of butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate?
The InChIKey is BOUSLEAOWZSSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-2-3-10-27-18(26)13-25-20(15-7-5-9-17(22)12-15)19(23-24-25)14-6-4-8-16(21)11-14/h4-9,11-12H,2-3,10,13H2,1H3.
What are the key properties of butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate?
butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate has a molecular weight of 371.39 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4,5-bis(3-fluorophenyl)triazol-1-yl]acetate is sourced from PubChem (CID 59363139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).