Itrizole

C₃₅H₃₈Cl₂N₈O₄ — CID 3793

About Itrizole

Itrizole (PubChem CID 3793) has the molecular formula C₃₅H₃₈Cl₂N₈O₄ and a molecular weight of 705.65 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: Itrizole
• PubChem CID: 3793
• Molecular Formula: C₃₅H₃₈Cl₂N₈O₄
• Molecular Weight: 705.65 g/mol
• Exact Mass: 704.24
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-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(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
• InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.65
LogP ≤ 5	5.58
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 Itrizole?

The IUPAC name of Itrizole (CID 3793) is 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for Itrizole?

The canonical SMILES for Itrizole is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of Itrizole?

The InChIKey is VHVPQPYKVGDNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3.

What are the key properties of Itrizole?

Itrizole has a molecular weight of 705.65 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Itrizole is sourced from PubChem (CID 3793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3793 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1513 — approved-drug record (CC BY-SA 4.0)

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