[2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate

C105H159ClN16O18S5 — CID 90751373

About [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate

[2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate (PubChem CID 90751373) has the molecular formula C105H159ClN16O18S5 and a molecular weight of 2129.31 g/mol. Its IUPAC name is [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate.

Molecular Properties

• Compound Name: [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate
• PubChem CID: 90751373
• Molecular Formula: C105H159ClN16O18S5
• Molecular Weight: 2129.31 g/mol
• Exact Mass: 2127.03
• IUPAC Name: [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate
• SMILES: CCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)OCC(C)(C)c1nnc2c(Cl)c(C34CC5CC(CC(C5)C3)C4)[nH]n12.CCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCC(C)(C)c1nnc2c(SCCC(=O)O)c(C)[nH]n12.CCCCCCCCCCCCCCCCCC(=O)OCC(C)(C)c1nnc2c(Oc3ccc(S(C)(=O)=O)cc3NS(C)(=O)=O)c(C)[nH]n12
• InChI: InChI=1S/C36H50ClN5O5S.C35H57N5O7S2.C34H52N6O6S2/c1-4-5-6-7-8-29(47-28-11-9-27(10-12-28)41-13-15-48(44,45)16-14-41)33(43)46-23-35(2,3)34-39-38-32-30(37)31(40-42(32)34)36-20-24-17-25(21-36)19-26(18-24)22-36;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(41)46-26-35(3,4)34-37-36-33-32(27(2)38-40(33)34)47-30-24-23-28(48(5,42)43)25-29(30)39-49(6,44)45;1-5-6-7-8-9-10-11-12-13-28(46-27-16-14-26(15-17-27)39-19-22-48(44,45)23-20-39)32(43)35-24-34(3,4)33-37-36-31-30(25(2)38-40(31)33)47-21-18-29(41)42/h9-12,24-26,29,40H,4-8,13-23H2,1-3H3;23-25,38-39H,7-22,26H2,1-6H3;14-17,28,38H,5-13,18-24H2,1-4H3,(H,35,43)(H,41,42)
• InChIKey: GLGRPUQEZVAKSK-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 439.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 57
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2129.31
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate?

The IUPAC name of [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate (CID 90751373) is [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate.

What is the SMILES notation for [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate?

The canonical SMILES for [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate is CCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)OCC(C)(C)c1nnc2c(Cl)c(C34CC5CC(CC(C5)C3)C4)[nH]n12.CCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCC(C)(C)c1nnc2c(SCCC(=O)O)c(C)[nH]n12.CCCCCCCCCCCCCCCCCC(=O)OCC(C)(C)c1nnc2c(Oc3ccc(S(C)(=O)=O)cc3NS(C)(=O)=O)c(C)[nH]n12.

What is the InChIKey of [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate?

The InChIKey is GLGRPUQEZVAKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClN5O5S.C35H57N5O7S2.C34H52N6O6S2/c1-4-5-6-7-8-29(47-28-11-9-27(10-12-28)41-13-15-48(44,45)16-14-41)33(43)46-23-35(2,3)34-39-38-32-30(37)31(40-42(32)34)36-20-24-17-25(21-36)19-26(18-24)22-36;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(41)46-26-35(3,4)34-37-36-33-32(27(2)38-40(33)34)47-30-24-23-28(48(5,42)43)25-29(30)39-49(6,44)45;1-5-6-7-8-9-10-11-12-13-28(46-27-16-14-26(15-17-27)39-19-22-48(44,45)23-20-39)32(43)35-24-34(3,4)33-37-36-31-30(25(2)38-40(31)33)47-21-18-29(41)42/h9-12,24-26,29,40H,4-8,13-23H2,1-3H3;23-25,38-39H,7-22,26H2,1-6H3;14-17,28,38H,5-13,18-24H2,1-4H3,(H,35,43)(H,41,42).

What are the key properties of [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate?

[2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate has a molecular weight of 2129.31 g/mol, XLogP of 20.21, 57 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]octanoate;3-[[3-[1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoylamino]-2-methylpropan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid;[2-[7-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]-2-methylpropyl] octadecanoate is sourced from PubChem (CID 90751373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).