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

C35H42N8O4 — CID 163433740

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

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 163433740) has the molecular formula C35H42N8O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 163433740
• Molecular Formula: C35H42N8O4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.33
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(C6=CCCC=C6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H42N8O4/c1-3-27(2)43-34(44)41(26-38-43)31-11-9-29(10-12-31)39-19-21-40(22-20-39)30-13-15-32(16-14-30)45-23-33-24-46-35(47-33,25-42-36-17-18-37-42)28-7-5-4-6-8-28/h5,7-18,26-27,33H,3-4,6,19-25H2,1-2H3/t27?,33-,35-/m1/s1
• InChIKey: ASRNLNKRWLOURE-ZZXAUAAYSA-N
• XLogP: 4.39
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 163433740) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(C6=CCCC=C6)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is ASRNLNKRWLOURE-ZZXAUAAYSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-3-27(2)43-34(44)41(26-38-43)31-11-9-29(10-12-31)39-19-21-40(22-20-39)30-13-15-32(16-14-30)45-23-33-24-46-35(47-33,25-42-36-17-18-37-42)28-7-5-4-6-8-28/h5,7-18,26-27,33H,3-4,6,19-25H2,1-2H3/t27?,33-,35-/m1/s1.

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

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 638.77 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-cyclohexa-1,5-dien-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 163433740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).