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

C46H40F8N12O5S5 — CID 157130112

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

4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane (PubChem CID 157130112) has the molecular formula C46H40F8N12O5S5 and a molecular weight of 1153.22 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
• PubChem CID: 157130112
• Molecular Formula: C46H40F8N12O5S5
• Molecular Weight: 1153.22 g/mol
• Exact Mass: 1152.17
• IUPAC Name: 4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
• SMILES: CC1NCCn2c1nnc2C(F)(F)F.CC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S=S=S
• InChI: InChI=1S/C23H18F4N6O2.C16H11FN2O3.C7H9F3N4.S4.H2S/c1-12-19-29-31-22(23(25,26)27)33(19)9-8-32(12)21(35)16-10-13(6-7-17(16)24)11-18-14-4-2-3-5-15(14)20(34)30-28-18;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;1-4-5-12-13-6(7(8,9)10)14(5)3-2-11-4;1-3-4-2;/h2-7,10,12H,8-9,11H2,1H3,(H,30,34);1-7H,8H2,(H,19,20)(H,21,22);4,11H,2-3H2,1H3;;1H2
• InChIKey: AIYWGVMCXGNTLK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 222.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.22
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane (CID 157130112) is 4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane.

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

The canonical SMILES for 4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane is CC1NCCn2c1nnc2C(F)(F)F.CC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S.S=S=S=S.

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

The InChIKey is AIYWGVMCXGNTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O2.C16H11FN2O3.C7H9F3N4.S4.H2S/c1-12-19-29-31-22(23(25,26)27)33(19)9-8-32(12)21(35)16-10-13(6-7-17(16)24)11-18-14-4-2-3-5-15(14)20(34)30-28-18;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;1-4-5-12-13-6(7(8,9)10)14(5)3-2-11-4;1-3-4-2;/h2-7,10,12H,8-9,11H2,1H3,(H,30,34);1-7H,8H2,(H,19,20)(H,21,22);4,11H,2-3H2,1H3;;1H2.

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

4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane has a molecular weight of 1153.22 g/mol, XLogP of 6.90, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane is sourced from PubChem (CID 157130112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).