bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

C63H54ClF3N18O7 — CID 157215782

About bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride

bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (PubChem CID 157215782) has the molecular formula C63H54ClF3N18O7 and a molecular weight of 1267.69 g/mol. Its IUPAC name is bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

Molecular Properties

• Compound Name: bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• PubChem CID: 157215782
• Molecular Formula: C63H54ClF3N18O7
• Molecular Weight: 1267.69 g/mol
• Exact Mass: 1266.41
• IUPAC Name: bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
• SMILES: Cl.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cnnc2C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cnnc2C1.c1nnc2n1CCNC2
• InChI: InChI=1S/2C21H17FN6O2.C16H11FN2O3.C5H8N4.ClH/c2*22-17-6-5-13(10-18-14-3-1-2-4-15(14)20(29)26-24-18)9-16(17)21(30)27-7-8-28-12-23-25-19(28)11-27;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;1-2-9-4-7-8-5(9)3-6-1;/h2*1-6,9,12H,7-8,10-11H2,(H,26,29);1-7H,8H2,(H,19,20)(H,21,22);4,6H,1-3H2;1H
• InChIKey: LNZMLDMLSRKZIC-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 319.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.69
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The IUPAC name of bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (CID 157215782) is bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

What is the SMILES notation for bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The canonical SMILES for bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is Cl.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cnnc2C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cnnc2C1.c1nnc2n1CCNC2.

What is the InChIKey of bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

The InChIKey is LNZMLDMLSRKZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17FN6O2.C16H11FN2O3.C5H8N4.ClH/c2*22-17-6-5-13(10-18-14-3-1-2-4-15(14)20(29)26-24-18)9-16(17)21(30)27-7-8-28-12-23-25-19(28)11-27;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;1-2-9-4-7-8-5(9)3-6-1;/h2*1-6,9,12H,7-8,10-11H2,(H,26,29);1-7H,8H2,(H,19,20)(H,21,22);4,6H,1-3H2;1H.

What are the key properties of bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?

bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride has a molecular weight of 1267.69 g/mol, XLogP of 5.96, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[[3-(6,8-dihydro-5H-[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;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is sourced from PubChem (CID 157215782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).