[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone

C21H22FN3O2 — CID 3640657

IUPAC[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
SMILESCCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)c2cccc(F)c2)n1
InChIInChI=1S/C21H22FN3O2/c1-3-5-13-27-21-23-19(16-11-9-15(4-2)10-12-16)25(24-21)20(26)17-7-6-8-18(22)14-17/h6-12,14H,3-5,13H2,1-2H3
InChIKeyZUAKFKZTZDVYBZ-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.51
Rot. Bonds7

About [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone

[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone (PubChem CID 3640657) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
PubChem CID3640657
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
SMILESCCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)c2cccc(F)c2)n1
InChIInChI=1S/C21H22FN3O2/c1-3-5-13-27-21-23-19(16-11-9-15(4-2)10-12-16)25(24-21)20(26)17-7-6-8-18(22)14-17/h6-12,14H,3-5,13H2,1-2H3
InChIKeyZUAKFKZTZDVYBZ-UHFFFAOYSA-N
XLogP4.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.51
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 [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone (CID 3640657) is [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone is CCCCOc1nc(-c2ccc(CC)cc2)n(C(=O)c2cccc(F)c2)n1.
What is the InChIKey of [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is ZUAKFKZTZDVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-3-5-13-27-21-23-19(16-11-9-15(4-2)10-12-16)25(24-21)20(26)17-7-6-8-18(22)14-17/h6-12,14H,3-5,13H2,1-2H3.
What are the key properties of [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone?
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 367.42 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 3640657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).