2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyridin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C31H36N6O4 — CID 129168255

About 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyridin-2-yl-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-[[(2R,4R)-2-pyridin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 129168255) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyridin-2-yl-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-[[(2R,4R)-2-pyridin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 129168255
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyridin-2-yl-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@@H](c6ccccn6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C31H36N6O4/c1-3-23(2)37-31(38)36(22-33-37)26-9-7-24(8-10-26)34-16-18-35(19-17-34)25-11-13-27(14-12-25)39-20-28-21-40-30(41-28)29-6-4-5-15-32-29/h4-15,22-23,28,30H,3,16-21H2,1-2H3/t23?,28-,30-/m1/s1
• InChIKey: ZNBAEGUKTYANAL-BBLJKCSBSA-N
• XLogP: 4.22
• TPSA: 86.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[[(2R,4R)-2-pyridin-2-yl-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-[[(2R,4R)-2-pyridin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 129168255) is 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyridin-2-yl-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-[[(2R,4R)-2-pyridin-2-yl-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-[[(2R,4R)-2-pyridin-2-yl-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@@H](c6ccccn6)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is ZNBAEGUKTYANAL-BBLJKCSBSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-3-23(2)37-31(38)36(22-33-37)26-9-7-24(8-10-26)34-16-18-35(19-17-34)25-11-13-27(14-12-25)39-20-28-21-40-30(41-28)29-6-4-5-15-32-29/h4-15,22-23,28,30H,3,16-21H2,1-2H3/t23?,28-,30-/m1/s1.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyridin-2-yl-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-[[(2R,4R)-2-pyridin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 556.67 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyridin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129168255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).