2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C36H42N8O3 — CID 121405022

About 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 121405022) has the molecular formula C36H42N8O3 and a molecular weight of 634.79 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 121405022
• Molecular Formula: C36H42N8O3
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.34
• IUPAC Name: 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(c6ccccc6)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C36H42N8O3/c1-3-28(2)44-35(45)42(27-39-44)33-11-9-31(10-12-33)40-19-21-41(22-20-40)32-13-15-34(16-14-32)46-24-29-23-36(47-25-29,26-43-37-17-18-38-43)30-7-5-4-6-8-30/h4-18,27-29H,3,19-26H2,1-2H3/t28-,29+,36-/m0/s1
• InChIKey: JGNIXQPWDWSYLS-WEPHICOPSA-N
• XLogP: 4.93
• TPSA: 95.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 121405022) is 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(c6ccccc6)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is JGNIXQPWDWSYLS-WEPHICOPSA-N. The full InChI is InChI=1S/C36H42N8O3/c1-3-28(2)44-35(45)42(27-39-44)33-11-9-31(10-12-33)40-19-21-41(22-20-40)32-13-15-34(16-14-32)46-24-29-23-36(47-25-29,26-43-37-17-18-38-43)30-7-5-4-6-8-30/h4-18,27-29H,3,19-26H2,1-2H3/t28-,29+,36-/m0/s1.

What are the key properties of 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 634.79 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(3R,5R)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121405022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).