[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol

C19H14Cl3N5OS — CID 87258111

About [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol (PubChem CID 87258111) has the molecular formula C19H14Cl3N5OS and a molecular weight of 466.78 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol.

Molecular Properties

• Compound Name: [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
• PubChem CID: 87258111
• Molecular Formula: C19H14Cl3N5OS
• Molecular Weight: 466.78 g/mol
• Exact Mass: 465.00
• IUPAC Name: [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
• SMILES: CCn1c(-c2cc(Cl)cc(Cl)c2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C19H14Cl3N5OS/c1-2-27-17(11-7-13(21)9-14(22)8-11)24-25-18(27)15(29)16-23-19(28-26-16)10-4-3-5-12(20)6-10/h3-9,15,29H,2H2,1H3
• InChIKey: FEEMHPZBCCMTRW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 69.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.78
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol?

The IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol (CID 87258111) is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol.

What is the SMILES notation for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol?

The canonical SMILES for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol is CCn1c(-c2cc(Cl)cc(Cl)c2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1.

What is the InChIKey of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol?

The InChIKey is FEEMHPZBCCMTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N5OS/c1-2-27-17(11-7-13(21)9-14(22)8-11)24-25-18(27)15(29)16-23-19(28-26-16)10-4-3-5-12(20)6-10/h3-9,15,29H,2H2,1H3.

What are the key properties of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol?

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol has a molecular weight of 466.78 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol is sourced from PubChem (CID 87258111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).