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

C32H35Cl2N5O5 — CID 129168240

About 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one (PubChem CID 129168240) has the molecular formula C32H35Cl2N5O5 and a molecular weight of 640.57 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
• PubChem CID: 129168240
• Molecular Formula: C32H35Cl2N5O5
• Molecular Weight: 640.57 g/mol
• Exact Mass: 639.20
• IUPAC Name: 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
• SMILES: CC(O)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C32H35Cl2N5O5/c1-21(22(2)40)39-32(41)38(20-35-39)26-6-4-24(5-7-26)36-13-15-37(16-14-36)25-8-10-27(11-9-25)42-18-28-19-43-31(44-28)29-12-3-23(33)17-30(29)34/h3-12,17,20-22,28,31,40H,13-16,18-19H2,1-2H3/t21?,22?,28-,31-/m1/s1
• InChIKey: MLXSJAYIVVEHHN-GHRFSASESA-N
• XLogP: 5.10
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
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 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one (CID 129168240) is 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one is CC(O)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is MLXSJAYIVVEHHN-GHRFSASESA-N. The full InChI is InChI=1S/C32H35Cl2N5O5/c1-21(22(2)40)39-32(41)38(20-35-39)26-6-4-24(5-7-26)36-13-15-37(16-14-36)25-8-10-27(11-9-25)42-18-28-19-43-31(44-28)29-12-3-23(33)17-30(29)34/h3-12,17,20-22,28,31,40H,13-16,18-19H2,1-2H3/t21?,22?,28-,31-/m1/s1.

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

4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 640.57 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129168240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).