6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane

C53H40FN12P — CID 91052846

IUPAC6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane
SMILESCc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.Fc1ccccc1-c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H13FN6.C18H15P.C15H12N6/c21-16-6-2-1-5-15(16)18-11-23-19-20(24-18)27(26-25-19)12-13-7-8-17-14(10-13)4-3-9-22-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-17-14-15(18-10)21(20-19-14)9-11-4-5-13-12(7-11)3-2-6-16-13/h1-11H,12H2;1-15H;2-8H,9H2,1H3
InChIKeyLIFORGROGZSYKY-UHFFFAOYSA-N
MW894.96 g/mol
LogP9.19
Rot. Bonds8

About 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane

6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane (PubChem CID 91052846) has the molecular formula C53H40FN12P and a molecular weight of 894.96 g/mol. Its IUPAC name is 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane.

Molecular Properties

Compound Name6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane
PubChem CID91052846
Molecular FormulaC53H40FN12P
Molecular Weight894.96 g/mol
Exact Mass894.32
IUPAC Name6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane
SMILESCc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.Fc1ccccc1-c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H13FN6.C18H15P.C15H12N6/c21-16-6-2-1-5-15(16)18-11-23-19-20(24-18)27(26-25-19)12-13-7-8-17-14(10-13)4-3-9-22-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-17-14-15(18-10)21(20-19-14)9-11-4-5-13-12(7-11)3-2-6-16-13/h1-11H,12H2;1-15H;2-8H,9H2,1H3
InChIKeyLIFORGROGZSYKY-UHFFFAOYSA-N
XLogP9.19
TPSA138.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.96
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-[Difluoro-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127045762
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
CID 44206063
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
6-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 24851730
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 57338725
3-(6-Quinolylmethyl)-6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57405871
3-(6-Quinolylmethyl)-6-[(1-methyl)-4-pyrazolyl][1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57405875
6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 59341847
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 71666369
3-(1-Methylpyrazol-4-yl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137640338
7-Fluoro-3-(1-methylpyrazol-4-yl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137645348
5,7-Difluoro-6-[1-[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 141370291

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane?
The IUPAC name of 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane (CID 91052846) is 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane.
What is the SMILES notation for 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane?
The canonical SMILES for 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane is Cc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.Fc1ccccc1-c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane?
The InChIKey is LIFORGROGZSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6.C18H15P.C15H12N6/c21-16-6-2-1-5-15(16)18-11-23-19-20(24-18)27(26-25-19)12-13-7-8-17-14(10-13)4-3-9-22-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-17-14-15(18-10)21(20-19-14)9-11-4-5-13-12(7-11)3-2-6-16-13/h1-11H,12H2;1-15H;2-8H,9H2,1H3.
What are the key properties of 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane?
6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane has a molecular weight of 894.96 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-fluorophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[(5-methyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;triphenylphosphane is sourced from PubChem (CID 91052846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).