Clotrimazole

C₂₂H₁₇ClN₂ — CID 2812

About Clotrimazole

Clotrimazole (PubChem CID 2812) has the molecular formula C₂₂H₁₇ClN₂ and a molecular weight of 344.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-diphenylmethyl]imidazole.

Molecular Properties

• Compound Name: Clotrimazole
• PubChem CID: 2812
• Molecular Formula: C₂₂H₁₇ClN₂
• Molecular Weight: 344.85 g/mol
• Exact Mass: 344.11
• IUPAC Name: 1-[(2-chlorophenyl)-diphenylmethyl]imidazole
• SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
• InChI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
• InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.85
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Clotrimazole?

The IUPAC name of Clotrimazole (CID 2812) is 1-[(2-chlorophenyl)-diphenylmethyl]imidazole.

What is the SMILES notation for Clotrimazole?

The canonical SMILES for Clotrimazole is Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1.

What is the InChIKey of Clotrimazole?

The InChIKey is VNFPBHJOKIVQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H.

What are the key properties of Clotrimazole?

Clotrimazole has a molecular weight of 344.85 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Clotrimazole is sourced from PubChem (CID 2812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2812 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 719 — approved-drug record (CC BY-SA 4.0)

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