4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one

C20H20FN3OS — CID 7538378

IUPAC4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCCc1ccc(-c2nc(SCCCC(=O)c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C20H20FN3OS/c1-2-14-5-7-16(8-6-14)19-22-20(24-23-19)26-13-3-4-18(25)15-9-11-17(21)12-10-15/h5-12H,2-4,13H2,1H3,(H,22,23,24)
InChIKeyUUERTWBZAGNVTO-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.93
Rot. Bonds8

About 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one

4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 7538378) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
PubChem CID7538378
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCCc1ccc(-c2nc(SCCCC(=O)c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C20H20FN3OS/c1-2-14-5-7-16(8-6-14)19-22-20(24-23-19)26-13-3-4-18(25)15-9-11-17(21)12-10-15/h5-12H,2-4,13H2,1H3,(H,22,23,24)
InChIKeyUUERTWBZAGNVTO-UHFFFAOYSA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (CID 7538378) is 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is CCc1ccc(-c2nc(SCCCC(=O)c3ccc(F)cc3)n[nH]2)cc1.
What is the InChIKey of 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is UUERTWBZAGNVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-2-14-5-7-16(8-6-14)19-22-20(24-23-19)26-13-3-4-18(25)15-9-11-17(21)12-10-15/h5-12H,2-4,13H2,1H3,(H,22,23,24).
What are the key properties of 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 369.47 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 7538378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).