5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C48H44F8N12O5S7 — CID 159424390

About 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 159424390) has the molecular formula C48H44F8N12O5S7 and a molecular weight of 1245.41 g/mol. Its IUPAC name is 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 159424390
• Molecular Formula: C48H44F8N12O5S7
• Molecular Weight: 1245.41 g/mol
• Exact Mass: 1244.15
• IUPAC Name: 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: CC1(C)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21.CC1(C)CNCc2nnc(C(F)(F)F)n21.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S=S=S=S=S
• InChI: InChI=1S/C24H20F4N6O2.C16H11FN2O3.C8H11F3N4.S6.H2S/c1-23(2)12-33(11-19-30-32-22(34(19)23)24(26,27)28)21(36)16-9-13(7-8-17(16)25)10-18-14-5-3-4-6-15(14)20(35)31-29-18;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;1-7(2)4-12-3-5-13-14-6(15(5)7)8(9,10)11;1-3-5-6-4-2;/h3-9H,10-12H2,1-2H3,(H,31,35);1-7H,8H2,(H,19,20)(H,21,22);12H,3-4H2,1-2H3;;1H2
• InChIKey: LQDZCCUXOXVEKJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 222.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.41
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 159424390) is 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is CC1(C)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21.CC1(C)CNCc2nnc(C(F)(F)F)n21.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S=S=S=S=S.

What is the InChIKey of 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is LQDZCCUXOXVEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2.C16H11FN2O3.C8H11F3N4.S6.H2S/c1-23(2)12-33(11-19-30-32-22(34(19)23)24(26,27)28)21(36)16-9-13(7-8-17(16)25)10-18-14-5-3-4-6-15(14)20(35)31-29-18;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;1-7(2)4-12-3-5-13-14-6(15(5)7)8(9,10)11;1-3-5-6-4-2;/h3-9H,10-12H2,1-2H3,(H,31,35);1-7H,8H2,(H,19,20)(H,21,22);12H,3-4H2,1-2H3;;1H2.

What are the key properties of 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1245.41 g/mol, XLogP of 7.24, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrazine;4-[[3-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 159424390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).