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

C66H51ClF12N18O7 — CID 160987499

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

2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (PubChem CID 160987499) has the molecular formula C66H51ClF12N18O7 and a molecular weight of 1471.68 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• PubChem CID: 160987499
• Molecular Formula: C66H51ClF12N18O7
• Molecular Weight: 1471.68 g/mol
• Exact Mass: 1470.37
• IUPAC Name: 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• SMILES: Cl.FC(F)(F)c1nnc2n1CCNC2.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/2C22H16F4N6O2.C16H11FN2O3.C6H7F3N4.ClH/c2*23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-27-17)9-15(16)20(34)31-7-8-32-18(11-31)28-30-21(32)22(24,25)26;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;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h2*1-6,9H,7-8,10-11H2,(H,29,33);1-7H,8H2,(H,19,20)(H,21,22);10H,1-3H2;1H
• InChIKey: LPJJFUOKUBOSAK-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 319.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.68
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (CID 160987499) is 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

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

The canonical SMILES for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is Cl.FC(F)(F)c1nnc2n1CCNC2.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.

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

The InChIKey is LPJJFUOKUBOSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H16F4N6O2.C16H11FN2O3.C6H7F3N4.ClH/c2*23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-27-17)9-15(16)20(34)31-7-8-32-18(11-31)28-30-21(32)22(24,25)26;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;7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h2*1-6,9H,7-8,10-11H2,(H,29,33);1-7H,8H2,(H,19,20)(H,21,22);10H,1-3H2;1H.

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

2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride has a molecular weight of 1471.68 g/mol, XLogP of 9.01, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is sourced from PubChem (CID 160987499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).