N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine

C111H108N24O5S — CID 162173813

About N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine

N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine (PubChem CID 162173813) has the molecular formula C111H108N24O5S and a molecular weight of 1890.31 g/mol. Its IUPAC name is N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine
• PubChem CID: 162173813
• Molecular Formula: C111H108N24O5S
• Molecular Weight: 1890.31 g/mol
• Exact Mass: 1888.87
• IUPAC Name: N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine
• SMILES: COCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12.CSc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12.c1ccc(CCNCc2cccc(COc3nn4c(-c5ccccc5)nnc4c4ccccc34)n2)cc1.c1ccc(CCNCc2cccc(COc3nn4c(C5CCCCC5)nnc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C30H32N6O.C30H26N6O.C26H26N6O2.C25H24N6OS/c2*1-3-10-22(11-4-1)18-19-31-20-24-14-9-15-25(32-24)21-37-30-27-17-8-7-16-26(27)29-34-33-28(36(29)35-30)23-12-5-2-6-13-23;1-33-18-24-29-30-25-22-12-5-6-13-23(22)26(31-32(24)25)34-17-21-11-7-10-20(28-21)16-27-15-14-19-8-3-2-4-9-19;1-33-25-29-28-23-21-12-5-6-13-22(21)24(30-31(23)25)32-17-20-11-7-10-19(27-20)16-26-15-14-18-8-3-2-4-9-18/h1,3-4,7-11,14-17,23,31H,2,5-6,12-13,18-21H2;1-17,31H,18-21H2;2-13,27H,14-18H2,1H3;2-13,26H,14-17H2,1H3
• InChIKey: ZODAYWLTFSHQPG-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 318.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1890.31
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine?

The IUPAC name of N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine (CID 162173813) is N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine.

What is the SMILES notation for N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine?

The canonical SMILES for N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine is COCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12.CSc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12.c1ccc(CCNCc2cccc(COc3nn4c(-c5ccccc5)nnc4c4ccccc34)n2)cc1.c1ccc(CCNCc2cccc(COc3nn4c(C5CCCCC5)nnc4c4ccccc34)n2)cc1.

What is the InChIKey of N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine?

The InChIKey is ZODAYWLTFSHQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O.C30H26N6O.C26H26N6O2.C25H24N6OS/c2*1-3-10-22(11-4-1)18-19-31-20-24-14-9-15-25(32-24)21-37-30-27-17-8-7-16-26(27)29-34-33-28(36(29)35-30)23-12-5-2-6-13-23;1-33-18-24-29-30-25-22-12-5-6-13-23(22)26(31-32(24)25)34-17-21-11-7-10-20(28-21)16-27-15-14-19-8-3-2-4-9-19;1-33-25-29-28-23-21-12-5-6-13-22(21)24(30-31(23)25)32-17-20-11-7-10-19(27-20)16-26-15-14-18-8-3-2-4-9-18/h1,3-4,7-11,14-17,23,31H,2,5-6,12-13,18-21H2;1-17,31H,18-21H2;2-13,27H,14-18H2,1H3;2-13,26H,14-17H2,1H3.

What are the key properties of N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine?

N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine has a molecular weight of 1890.31 g/mol, XLogP of 18.92, 37 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(3-cyclohexyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;N-[[6-[(3-methylsulfanyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine;2-phenyl-N-[[6-[(3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 162173813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).