sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C22H26F3N7OS — CID 158458896

About sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one

sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 158458896) has the molecular formula C22H26F3N7OS and a molecular weight of 493.56 g/mol. Its IUPAC name is sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

• Compound Name: sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
• PubChem CID: 158458896
• Molecular Formula: C22H26F3N7OS
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.19
• IUPAC Name: sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
• SMILES: Cc1nc(NCc2cn(C(C)c3ccccc3C(F)(F)F)nn2)cc2c1NC(=O)[C@H](C)N2C.S
• InChI: InChI=1S/C22H24F3N7O.H2S/c1-12-20-18(31(4)14(3)21(33)28-20)9-19(27-12)26-10-15-11-32(30-29-15)13(2)16-7-5-6-8-17(16)22(23,24)25;/h5-9,11,13-14H,10H2,1-4H3,(H,26,27)(H,28,33);1H2/t13?,14-;/m0./s1
• InChIKey: HEXLTEWFDAUQRI-IJDFPQMLSA-N
• XLogP: 4.11
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?

The IUPAC name of sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 158458896) is sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

What is the SMILES notation for sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?

The canonical SMILES for sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is Cc1nc(NCc2cn(C(C)c3ccccc3C(F)(F)F)nn2)cc2c1NC(=O)[C@H](C)N2C.S.

What is the InChIKey of sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?

The InChIKey is HEXLTEWFDAUQRI-IJDFPQMLSA-N. The full InChI is InChI=1S/C22H24F3N7O.H2S/c1-12-20-18(31(4)14(3)21(33)28-20)9-19(27-12)26-10-15-11-32(30-29-15)13(2)16-7-5-6-8-17(16)22(23,24)25;/h5-9,11,13-14H,10H2,1-4H3,(H,26,27)(H,28,33);1H2/t13?,14-;/m0./s1.

What are the key properties of sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?

sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 493.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 158458896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).