2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one

C115H128N24O12 — CID 157315342

About 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one

2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one (PubChem CID 157315342) has the molecular formula C115H128N24O12 and a molecular weight of 2038.44 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
• PubChem CID: 157315342
• Molecular Formula: C115H128N24O12
• Molecular Weight: 2038.44 g/mol
• Exact Mass: 2037.01
• IUPAC Name: 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
• SMILES: [C-]#[N+]c1ccc([C@]2(Cn3cccn3)OC[C@@H](COc3ccc(N4CCN(c5ccc(-n6cnn(C(CC)CC)c6=O)cc5)CC4)cc3)O2)c(C)c1.[C-]#[N+]c1ccc([C@]2(Cn3cccn3)OC[C@@H](COc3ccc(N4CCN(c5ccc(-n6cnn([C@@H](C)CC)c6=O)cc5)CC4)cc3)O2)c(C)c1.[C-]#[N+]c1ccc([C@]2(Cn3cccn3)OC[C@@H](COc3ccc(N4CCN(c5ccc(-n6cnn([C@H](C)CC)c6=O)cc5)CC4)cc3)O2)c(C)c1
• InChI: InChI=1S/C39H44N8O4.2C38H42N8O4/c1-5-31(6-2)47-38(48)46(28-42-47)34-11-9-32(10-12-34)43-20-22-44(23-21-43)33-13-15-35(16-14-33)49-25-36-26-50-39(51-36,27-45-19-7-18-41-45)37-17-8-30(40-4)24-29(37)3;2*1-5-29(3)46-37(47)45(27-41-46)33-10-8-31(9-11-33)42-19-21-43(22-20-42)32-12-14-34(15-13-32)48-24-35-25-49-38(50-35,26-44-18-6-17-40-44)36-16-7-30(39-4)23-28(36)2/h7-19,24,28,31,36H,5-6,20-23,25-27H2,1-3H3;2*6-18,23,27,29,35H,5,19-22,24-26H2,1-3H3/t36-,39-;29-,35+,38+;29-,35-,38-/m101/s1
• InChIKey: BDNIMRYIGLDFDP-KDYQDJIJSA-N
• XLogP: 17.59
• TPSA: 288.51 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.44
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one?

The IUPAC name of 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one (CID 157315342) is 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one is [C-]#[N+]c1ccc([C@]2(Cn3cccn3)OC[C@@H](COc3ccc(N4CCN(c5ccc(-n6cnn(C(CC)CC)c6=O)cc5)CC4)cc3)O2)c(C)c1.[C-]#[N+]c1ccc([C@]2(Cn3cccn3)OC[C@@H](COc3ccc(N4CCN(c5ccc(-n6cnn([C@@H](C)CC)c6=O)cc5)CC4)cc3)O2)c(C)c1.[C-]#[N+]c1ccc([C@]2(Cn3cccn3)OC[C@@H](COc3ccc(N4CCN(c5ccc(-n6cnn([C@H](C)CC)c6=O)cc5)CC4)cc3)O2)c(C)c1.

What is the InChIKey of 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one?

The InChIKey is BDNIMRYIGLDFDP-KDYQDJIJSA-N. The full InChI is InChI=1S/C39H44N8O4.2C38H42N8O4/c1-5-31(6-2)47-38(48)46(28-42-47)34-11-9-32(10-12-34)43-20-22-44(23-21-43)33-13-15-35(16-14-33)49-25-36-26-50-39(51-36,27-45-19-7-18-41-45)37-17-8-30(40-4)24-29(37)3;2*1-5-29(3)46-37(47)45(27-41-46)33-10-8-31(9-11-33)42-19-21-43(22-20-42)32-12-14-34(15-13-32)48-24-35-25-49-38(50-35,26-44-18-6-17-40-44)36-16-7-30(39-4)23-28(36)2/h7-19,24,28,31,36H,5-6,20-23,25-27H2,1-3H3;2*6-18,23,27,29,35H,5,19-22,24-26H2,1-3H3/t36-,39-;29-,35+,38+;29-,35-,38-/m101/s1.

What are the key properties of 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one?

2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one has a molecular weight of 2038.44 g/mol, XLogP of 17.59, 34 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2S,4R)-2-(4-isocyano-2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 157315342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).