2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline

C29H23Cl4FN4O2S — CID 87072831

About 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline (PubChem CID 87072831) has the molecular formula C29H23Cl4FN4O2S and a molecular weight of 652.41 g/mol. Its IUPAC name is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline.

Molecular Properties

• Compound Name: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline
• PubChem CID: 87072831
• Molecular Formula: C29H23Cl4FN4O2S
• Molecular Weight: 652.41 g/mol
• Exact Mass: 650.03
• IUPAC Name: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline
• SMILES: Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1.OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
• InChI: InChI=1S/C15H8Cl2FNO.C14H15Cl2N3OS/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-8H;1-4,9,20H,5-8H2,(H,17,18,21)
• InChIKey: DKUQORPCZUJDEG-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.41
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline?

The IUPAC name of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline (CID 87072831) is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline.

What is the SMILES notation for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline?

The canonical SMILES for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline is Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1.OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1.

What is the InChIKey of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline?

The InChIKey is DKUQORPCZUJDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FNO.C14H15Cl2N3OS/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11;15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-8H;1-4,9,20H,5-8H2,(H,17,18,21).

What are the key properties of 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline?

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline has a molecular weight of 652.41 g/mol, XLogP of 8.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;5,7-dichloro-4-(4-fluorophenoxy)quinoline is sourced from PubChem (CID 87072831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).