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

C17H15N5O2S2 — CID 87257958

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

[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol (PubChem CID 87257958) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol.

Molecular Properties

• Compound Name: [5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
• PubChem CID: 87257958
• Molecular Formula: C17H15N5O2S2
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.07
• IUPAC Name: [5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
• SMILES: COc1cccc(-c2nc(C(S)c3nnc(-c4cccs4)n3C)no2)c1
• InChI: InChI=1S/C17H15N5O2S2/c1-22-15(12-7-4-8-26-12)19-20-16(22)13(25)14-18-17(24-21-14)10-5-3-6-11(9-10)23-2/h3-9,13,25H,1-2H3
• InChIKey: SHQGQBIMPHMPRX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 78.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?

The IUPAC name of [5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol (CID 87257958) is [5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol.

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

The canonical SMILES for [5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol is COc1cccc(-c2nc(C(S)c3nnc(-c4cccs4)n3C)no2)c1.

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

The InChIKey is SHQGQBIMPHMPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-22-15(12-7-4-8-26-12)19-20-16(22)13(25)14-18-17(24-21-14)10-5-3-6-11(9-10)23-2/h3-9,13,25H,1-2H3.

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

[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol has a molecular weight of 385.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol is sourced from PubChem (CID 87257958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).