1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C23H20FN3OS2 — CID 18292862

IUPAC1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESO=C(CCCSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3OS2/c24-18-12-10-17(11-13-18)21(28)9-5-15-30-23-26-25-22(16-20-8-4-14-29-20)27(23)19-6-2-1-3-7-19/h1-4,6-8,10-14H,5,9,15-16H2
InChIKeyQPWRSGMREBUVBE-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.81
Rot. Bonds9

About 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 18292862) has the molecular formula C23H20FN3OS2 and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
PubChem CID18292862
Molecular FormulaC23H20FN3OS2
Molecular Weight437.57 g/mol
Exact Mass437.10
IUPAC Name1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESO=C(CCCSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3OS2/c24-18-12-10-17(11-13-18)21(28)9-5-15-30-23-26-25-22(16-20-8-4-14-29-20)27(23)19-6-2-1-3-7-19/h1-4,6-8,10-14H,5,9,15-16H2
InChIKeyQPWRSGMREBUVBE-UHFFFAOYSA-N
XLogP5.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 18292862) is 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is O=C(CCCSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The InChIKey is QPWRSGMREBUVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS2/c24-18-12-10-17(11-13-18)21(28)9-5-15-30-23-26-25-22(16-20-8-4-14-29-20)27(23)19-6-2-1-3-7-19/h1-4,6-8,10-14H,5,9,15-16H2.
What are the key properties of 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 437.57 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 18292862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).