N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide

C11H13N7O2S — CID 46263135

About N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide

N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide (PubChem CID 46263135) has the molecular formula C11H13N7O2S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide
• PubChem CID: 46263135
• Molecular Formula: C11H13N7O2S
• Molecular Weight: 307.34 g/mol
• Exact Mass: 307.09
• IUPAC Name: N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide
• SMILES: CC(=O)Nc1nonc1-c1nnc(SCCCC#N)n1C
• InChI: InChI=1S/C11H13N7O2S/c1-7(19)13-9-8(16-20-17-9)10-14-15-11(18(10)2)21-6-4-3-5-12/h3-4,6H2,1-2H3,(H,13,17,19)
• InChIKey: JZNYMPVOEVZOJO-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 122.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.34
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide?

The IUPAC name of N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide (CID 46263135) is N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide.

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

The canonical SMILES for N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide is CC(=O)Nc1nonc1-c1nnc(SCCCC#N)n1C.

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

The InChIKey is JZNYMPVOEVZOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O2S/c1-7(19)13-9-8(16-20-17-9)10-14-15-11(18(10)2)21-6-4-3-5-12/h3-4,6H2,1-2H3,(H,13,17,19).

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

N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide has a molecular weight of 307.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(3-cyanopropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 46263135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).