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

C21H23ClF3N7OS — CID 158460943

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

(2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (PubChem CID 158460943) has the molecular formula C21H23ClF3N7OS and a molecular weight of 513.98 g/mol. Its IUPAC name is (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.

Molecular Properties

• Compound Name: (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
• PubChem CID: 158460943
• Molecular Formula: C21H23ClF3N7OS
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.13
• IUPAC Name: (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
• SMILES: Cc1nc(NCc2cn(Cc3ccc(Cl)cc3C(F)(F)F)nn2)cc2c1NC(=O)[C@H](C)N2C.S
• InChI: InChI=1S/C21H21ClF3N7O.H2S/c1-11-19-17(31(3)12(2)20(33)28-19)7-18(27-11)26-8-15-10-32(30-29-15)9-13-4-5-14(22)6-16(13)21(23,24)25;/h4-7,10,12H,8-9H2,1-3H3,(H,26,27)(H,28,33);1H2/t12-;/m0./s1
• InChIKey: HFDWAGMWFOMMCY-YDALLXLXSA-N
• XLogP: 4.20
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (CID 158460943) is (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.

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

The canonical SMILES for (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is Cc1nc(NCc2cn(Cc3ccc(Cl)cc3C(F)(F)F)nn2)cc2c1NC(=O)[C@H](C)N2C.S.

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

The InChIKey is HFDWAGMWFOMMCY-YDALLXLXSA-N. The full InChI is InChI=1S/C21H21ClF3N7O.H2S/c1-11-19-17(31(3)12(2)20(33)28-19)7-18(27-11)26-8-15-10-32(30-29-15)9-13-4-5-14(22)6-16(13)21(23,24)25;/h4-7,10,12H,8-9H2,1-3H3,(H,26,27)(H,28,33);1H2/t12-;/m0./s1.

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

(2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane has a molecular weight of 513.98 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is sourced from PubChem (CID 158460943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).