3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione

C26H24FN3O3S — CID 135955808

About 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione

3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135955808) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 135955808
• Molecular Formula: C26H24FN3O3S
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.15
• IUPAC Name: 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione
• SMILES: COC1Cc2ccc(-n3c(-c4cc(CCc5ccc(F)cc5)c(O)cc4O)n[nH]c3=S)cc2C1
• InChI: InChI=1S/C26H24FN3O3S/c1-33-21-11-16-6-9-20(10-18(16)12-21)30-25(28-29-26(30)34)22-13-17(23(31)14-24(22)32)5-2-15-3-7-19(27)8-4-15/h3-4,6-10,13-14,21,31-32H,2,5,11-12H2,1H3,(H,29,34)
• InChIKey: BORLXQGWKZWVMA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 83.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione (CID 135955808) is 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione is COC1Cc2ccc(-n3c(-c4cc(CCc5ccc(F)cc5)c(O)cc4O)n[nH]c3=S)cc2C1.

What is the InChIKey of 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione?

The InChIKey is BORLXQGWKZWVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-33-21-11-16-6-9-20(10-18(16)12-21)30-25(28-29-26(30)34)22-13-17(23(31)14-24(22)32)5-2-15-3-7-19(27)8-4-15/h3-4,6-10,13-14,21,31-32H,2,5,11-12H2,1H3,(H,29,34).

What are the key properties of 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione?

3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 477.56 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135955808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).