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

C48H44F8N12O5S6 — CID 159795843

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

bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane (PubChem CID 159795843) has the molecular formula C48H44F8N12O5S6 and a molecular weight of 1213.34 g/mol. Its IUPAC name is bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane.

Molecular Properties

• Compound Name: bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane
• PubChem CID: 159795843
• Molecular Formula: C48H44F8N12O5S6
• Molecular Weight: 1213.34 g/mol
• Exact Mass: 1212.18
• IUPAC Name: bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane
• SMILES: CC1NCC(C)n2c1nnc2C(F)(F)F.CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S=S=S=S
• InChI: InChI=1S/C24H20F4N6O2.C16H11FN2O3.C8H11F3N4.S5.H2S/c1-12-11-33(13(2)20-30-32-23(34(12)20)24(26,27)28)22(36)17-9-14(7-8-18(17)25)10-19-15-5-3-4-6-16(15)21(35)31-29-19;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;1-4-3-12-5(2)6-13-14-7(15(4)6)8(9,10)11;1-3-5-4-2;/h3-9,12-13H,10-11H2,1-2H3,(H,31,35);1-7H,8H2,(H,19,20)(H,21,22);4-5,12H,3H2,1-2H3;;1H2
• InChIKey: NJDXHKUNZXTATO-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 222.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.34
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane (CID 159795843) is bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane.

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

The canonical SMILES for bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane is CC1NCC(C)n2c1nnc2C(F)(F)F.CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S=S=S=S.

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

The InChIKey is NJDXHKUNZXTATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2.C16H11FN2O3.C8H11F3N4.S5.H2S/c1-12-11-33(13(2)20-30-32-23(34(12)20)24(26,27)28)22(36)17-9-14(7-8-18(17)25)10-19-15-5-3-4-6-16(15)21(35)31-29-19;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;1-4-3-12-5(2)6-13-14-7(15(4)6)8(9,10)11;1-3-5-4-2;/h3-9,12-13H,10-11H2,1-2H3,(H,31,35);1-7H,8H2,(H,19,20)(H,21,22);4-5,12H,3H2,1-2H3;;1H2.

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

bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane has a molecular weight of 1213.34 g/mol, XLogP of 8.02, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;4-[[3-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;sulfane is sourced from PubChem (CID 159795843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).