Terconazole

C₂₆H₃₁Cl₂N₅O₃ — CID 5404

About Terconazole

Terconazole (PubChem CID 5404) has the molecular formula C₂₆H₃₁Cl₂N₅O₃ and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine.

Molecular Properties

• Compound Name: Terconazole
• PubChem CID: 5404
• Molecular Formula: C₂₆H₃₁Cl₂N₅O₃
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.18
• IUPAC Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
• SMILES: CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
• InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 64.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Terconazole?

The IUPAC name of Terconazole (CID 5404) is 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine.

What is the SMILES notation for Terconazole?

The canonical SMILES for Terconazole is CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

What is the InChIKey of Terconazole?

The InChIKey is BLSQLHNBWJLIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3.

What are the key properties of Terconazole?

Terconazole has a molecular weight of 532.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Terconazole is sourced from PubChem (CID 5404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5404 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2599 — approved-drug record (CC BY-SA 4.0)

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