2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one

C36H40Cl2N8O4 — CID 121404946

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 121404946) has the molecular formula C36H40Cl2N8O4 and a molecular weight of 719.67 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 121404946
• Molecular Formula: C36H40Cl2N8O4
• Molecular Weight: 719.67 g/mol
• Exact Mass: 718.25
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C36H40Cl2N8O4/c1-3-26(2)46-35(47)44(25-41-46)30-8-6-28(7-9-30)42-17-4-18-43(20-19-42)29-10-12-31(13-11-29)48-22-32-23-49-36(50-32,24-45-39-15-16-40-45)33-14-5-27(37)21-34(33)38/h5-16,21,25-26,32H,3-4,17-20,22-24H2,1-2H3/t26?,32-,36-/m1/s1
• InChIKey: PUXPSSUFOOVTIY-YOJHGRMCSA-N
• XLogP: 5.97
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	5.97
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-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one (CID 121404946) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-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-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is PUXPSSUFOOVTIY-YOJHGRMCSA-N. The full InChI is InChI=1S/C36H40Cl2N8O4/c1-3-26(2)46-35(47)44(25-41-46)30-8-6-28(7-9-30)42-17-4-18-43(20-19-42)29-10-12-31(13-11-29)48-22-32-23-49-36(50-32,24-45-39-15-16-40-45)33-14-5-27(37)21-34(33)38/h5-16,21,25-26,32H,3-4,17-20,22-24H2,1-2H3/t26?,32-,36-/m1/s1.

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

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 719.67 g/mol, XLogP of 5.97, 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-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,4-diazepan-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121404946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).