3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole

C23H26FN3OS — CID 174219535

IUPAC3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESC=C(CCCCCSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)OCC
InChIInChI=1S/C23H26FN3OS/c1-3-28-18(2)11-6-5-9-16-29-23-26-25-22(19-12-10-13-20(24)17-19)27(23)21-14-7-4-8-15-21/h4,7-8,10,12-15,17H,2-3,5-6,9,11,16H2,1H3
InChIKeyJSWGUHCWBDWKLM-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.28
Rot. Bonds11

About 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole

3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 174219535) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID174219535
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESC=C(CCCCCSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)OCC
InChIInChI=1S/C23H26FN3OS/c1-3-28-18(2)11-6-5-9-16-29-23-26-25-22(19-12-10-13-20(24)17-19)27(23)21-14-7-4-8-15-21/h4,7-8,10,12-15,17H,2-3,5-6,9,11,16H2,1H3
InChIKeyJSWGUHCWBDWKLM-UHFFFAOYSA-N
XLogP6.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole (CID 174219535) is 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole is C=C(CCCCCSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)OCC.
What is the InChIKey of 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is JSWGUHCWBDWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS/c1-3-28-18(2)11-6-5-9-16-29-23-26-25-22(19-12-10-13-20(24)17-19)27(23)21-14-7-4-8-15-21/h4,7-8,10,12-15,17H,2-3,5-6,9,11,16H2,1H3.
What are the key properties of 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 411.55 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 174219535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).