N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide

C12H9F3N6O3S — CID 155074987

About N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide

N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 155074987) has the molecular formula C12H9F3N6O3S and a molecular weight of 374.30 g/mol. Its IUPAC name is N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 155074987
• Molecular Formula: C12H9F3N6O3S
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.04
• IUPAC Name: N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide
• SMILES: CONC(=O)c1ncn(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)n1
• InChI: InChI=1S/C12H9F3N6O3S/c1-23-20-10(22)9-16-5-21(18-9)4-6-2-3-7(25-6)8-17-11(24-19-8)12(13,14)15/h2-3,5H,4H2,1H3,(H,20,22)
• InChIKey: YCQGIHKJCYHRCS-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.30
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide (CID 155074987) is N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide is CONC(=O)c1ncn(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)n1.

What is the InChIKey of N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is YCQGIHKJCYHRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O3S/c1-23-20-10(22)9-16-5-21(18-9)4-6-2-3-7(25-6)8-17-11(24-19-8)12(13,14)15/h2-3,5H,4H2,1H3,(H,20,22).

What are the key properties of N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide?

N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 374.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methoxy-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155074987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).