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

C34H34Cl2N8O4 — CID 169437830

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

4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one (PubChem CID 169437830) has the molecular formula C34H34Cl2N8O4 and a molecular weight of 694.63 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one
• PubChem CID: 169437830
• Molecular Formula: C34H34Cl2N8O4
• Molecular Weight: 694.63 g/mol
• Exact Mass: 693.24
• IUPAC Name: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one
• SMILES: [2H]C([2H])=C([2H])C([2H])([2H])n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C34H34Cl2N8O4/c1-2-13-44-33(45)43(24-39-44)28-6-4-26(5-7-28)40-14-16-41(17-15-40)27-8-10-29(11-9-27)46-19-30-20-47-34(48-30,21-42-23-37-22-38-42)31-12-3-25(35)18-32(31)36/h2-12,18,22-24,30H,1,13-17,19-21H2/t30-,34-/m0/s1/i1D2,2D,13D2
• InChIKey: NGLKZASPCDQQBB-UJSRWQEISA-N
• XLogP: 4.79
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.63
LogP ≤ 5	4.79
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one (CID 169437830) is 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one is [2H]C([2H])=C([2H])C([2H])([2H])n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is NGLKZASPCDQQBB-UJSRWQEISA-N. The full InChI is InChI=1S/C34H34Cl2N8O4/c1-2-13-44-33(45)43(24-39-44)28-6-4-26(5-7-28)40-14-16-41(17-15-40)27-8-10-29(11-9-27)46-19-30-20-47-34(48-30,21-42-23-37-22-38-42)31-12-3-25(35)18-32(31)36/h2-12,18,22-24,30H,1,13-17,19-21H2/t30-,34-/m0/s1/i1D2,2D,13D2.

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

4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one has a molecular weight of 694.63 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 169437830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).