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

C25H30FN3O2 — CID 3569715

IUPAC[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)n2nc(OCCCC)nc2-c2ccccc2F)cc1
InChIInChI=1S/C25H30FN3O2/c1-3-5-7-8-11-19-14-16-20(17-15-19)24(30)29-23(21-12-9-10-13-22(21)26)27-25(28-29)31-18-6-4-2/h9-10,12-17H,3-8,11,18H2,1-2H3
InChIKeyUPGSUEDQXBZXBZ-UHFFFAOYSA-N
MW423.53 g/mol
LogP6.07
Rot. Bonds11

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

[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone (PubChem CID 3569715) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone.

Molecular Properties

Compound Name[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
PubChem CID3569715
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)n2nc(OCCCC)nc2-c2ccccc2F)cc1
InChIInChI=1S/C25H30FN3O2/c1-3-5-7-8-11-19-14-16-20(17-15-19)24(30)29-23(21-12-9-10-13-22(21)26)27-25(28-29)31-18-6-4-2/h9-10,12-17H,3-8,11,18H2,1-2H3
InChIKeyUPGSUEDQXBZXBZ-UHFFFAOYSA-N
XLogP6.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 56.07
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-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone?
The IUPAC name of [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone (CID 3569715) is [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone.
What is the SMILES notation for [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone?
The canonical SMILES for [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone is CCCCCCc1ccc(C(=O)n2nc(OCCCC)nc2-c2ccccc2F)cc1.
What is the InChIKey of [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone?
The InChIKey is UPGSUEDQXBZXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-3-5-7-8-11-19-14-16-20(17-15-19)24(30)29-23(21-12-9-10-13-22(21)26)27-25(28-29)31-18-6-4-2/h9-10,12-17H,3-8,11,18H2,1-2H3.
What are the key properties of [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone?
[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone has a molecular weight of 423.53 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone is sourced from PubChem (CID 3569715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).