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

C17H16N6OS2 — CID 174599739

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

(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol (PubChem CID 174599739) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is (4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol.

Molecular Properties

• Compound Name: (4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol
• PubChem CID: 174599739
• Molecular Formula: C17H16N6OS2
• Molecular Weight: 384.49 g/mol
• Exact Mass: 384.08
• IUPAC Name: (4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol
• SMILES: CCn1c(-c2ccncc2)nnc1C(S)c1noc(-c2cc(C)cs2)n1
• InChI: InChI=1S/C17H16N6OS2/c1-3-23-15(11-4-6-18-7-5-11)20-21-16(23)13(25)14-19-17(24-22-14)12-8-10(2)9-26-12/h4-9,13,25H,3H2,1-2H3
• InChIKey: DZNMUZMRMKFCBH-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 82.52 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	384.49
LogP ≤ 5	3.80
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 (4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol?

The IUPAC name of (4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol (CID 174599739) is (4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol.

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

The canonical SMILES for (4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol is CCn1c(-c2ccncc2)nnc1C(S)c1noc(-c2cc(C)cs2)n1.

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

The InChIKey is DZNMUZMRMKFCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS2/c1-3-23-15(11-4-6-18-7-5-11)20-21-16(23)13(25)14-19-17(24-22-14)12-8-10(2)9-26-12/h4-9,13,25H,3H2,1-2H3.

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

(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol has a molecular weight of 384.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol is sourced from PubChem (CID 174599739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).