N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide

C17H15F3N6O2S — CID 139360797

About N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide

N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide (PubChem CID 139360797) has the molecular formula C17H15F3N6O2S and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide
• PubChem CID: 139360797
• Molecular Formula: C17H15F3N6O2S
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.09
• IUPAC Name: N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide
• SMILES: C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(OC(F)(F)F)n2)c1
• InChI: InChI=1S/C17H15F3N6O2S/c1-10(29-16-25-22-9-26(16)2)11-6-7-21-13(8-11)24-15(27)12-4-3-5-14(23-12)28-17(18,19)20/h3-10H,1-2H3,(H,21,24,27)/t10-/m0/s1
• InChIKey: YVZUEPYKHNHSFE-JTQLQIEISA-N
• XLogP: 3.61
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide?

The IUPAC name of N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide (CID 139360797) is N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(OC(F)(F)F)n2)c1.

What is the InChIKey of N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide?

The InChIKey is YVZUEPYKHNHSFE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F3N6O2S/c1-10(29-16-25-22-9-26(16)2)11-6-7-21-13(8-11)24-15(27)12-4-3-5-14(23-12)28-17(18,19)20/h3-10H,1-2H3,(H,21,24,27)/t10-/m0/s1.

What are the key properties of N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide?

N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 139360797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).