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

C18H13Cl2N5OS — CID 87258040

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

[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol (PubChem CID 87258040) has the molecular formula C18H13Cl2N5OS and a molecular weight of 418.31 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol
• PubChem CID: 87258040
• Molecular Formula: C18H13Cl2N5OS
• Molecular Weight: 418.31 g/mol
• Exact Mass: 417.02
• IUPAC Name: [5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol
• SMILES: Cn1c(-c2ccc(Cl)cc2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C18H13Cl2N5OS/c1-25-16(10-5-7-12(19)8-6-10)22-23-17(25)14(27)15-21-18(26-24-15)11-3-2-4-13(20)9-11/h2-9,14,27H,1H3
• InChIKey: FXOJLBCXHCIXSA-UHFFFAOYSA-N
• XLogP: 4.86
• 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	418.31
LogP ≤ 5	4.86
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-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol?

The IUPAC name of [5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol (CID 87258040) is [5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol.

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

The canonical SMILES for [5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol is Cn1c(-c2ccc(Cl)cc2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1.

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

The InChIKey is FXOJLBCXHCIXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5OS/c1-25-16(10-5-7-12(19)8-6-10)22-23-17(25)14(27)15-21-18(26-24-15)11-3-2-4-13(20)9-11/h2-9,14,27H,1H3.

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

[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol has a molecular weight of 418.31 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanethiol is sourced from PubChem (CID 87258040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).