N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane

C21H16F4N8OS — CID 161132358

About N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane

N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane (PubChem CID 161132358) has the molecular formula C21H16F4N8OS and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane
• PubChem CID: 161132358
• Molecular Formula: C21H16F4N8OS
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane
• SMILES: C[C@@H](NC(=O)c1cc(C(F)(F)F)n(-c2ccc(F)cc2)n1)c1ncnn1-c1ccc(C#N)cn1.S
• InChI: InChI=1S/C21H14F4N8O.H2S/c1-12(19-28-11-29-33(19)18-7-2-13(9-26)10-27-18)30-20(34)16-8-17(21(23,24)25)32(31-16)15-5-3-14(22)4-6-15;/h2-8,10-12H,1H3,(H,30,34);1H2/t12-;/m1./s1
• InChIKey: UMIZNTKCMFSAMK-UTONKHPSSA-N
• XLogP: 3.48
• TPSA: 114.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane?

The IUPAC name of N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane (CID 161132358) is N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane.

What is the SMILES notation for N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane?

The canonical SMILES for N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane is C[C@@H](NC(=O)c1cc(C(F)(F)F)n(-c2ccc(F)cc2)n1)c1ncnn1-c1ccc(C#N)cn1.S.

What is the InChIKey of N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane?

The InChIKey is UMIZNTKCMFSAMK-UTONKHPSSA-N. The full InChI is InChI=1S/C21H14F4N8O.H2S/c1-12(19-28-11-29-33(19)18-7-2-13(9-26)10-27-18)30-20(34)16-8-17(21(23,24)25)32(31-16)15-5-3-14(22)4-6-15;/h2-8,10-12H,1H3,(H,30,34);1H2/t12-;/m1./s1.

What are the key properties of N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane?

N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane has a molecular weight of 504.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane is sourced from PubChem (CID 161132358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).