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

C18H13ClFN5OS — CID 87258084

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

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol (PubChem CID 87258084) has the molecular formula C18H13ClFN5OS and a molecular weight of 401.85 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol.

Molecular Properties

• Compound Name: [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol
• PubChem CID: 87258084
• Molecular Formula: C18H13ClFN5OS
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.05
• IUPAC Name: [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol
• SMILES: Cn1c(-c2cccc(F)c2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C18H13ClFN5OS/c1-25-16(10-4-3-7-13(20)9-10)22-23-17(25)14(27)15-21-18(26-24-15)11-5-2-6-12(19)8-11/h2-9,14,27H,1H3
• InChIKey: YWPCULGUMWTKOA-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 69.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.85
LogP ≤ 5	4.34
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-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol?

The IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol (CID 87258084) is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol.

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

The canonical SMILES for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol is Cn1c(-c2cccc(F)c2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1.

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

The InChIKey is YWPCULGUMWTKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5OS/c1-25-16(10-4-3-7-13(20)9-10)22-23-17(25)14(27)15-21-18(26-24-15)11-5-2-6-12(19)8-11/h2-9,14,27H,1H3.

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

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol has a molecular weight of 401.85 g/mol, XLogP of 4.34, 4 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-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol is sourced from PubChem (CID 87258084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).