1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole

C₁₈H₁₂ClFN₄ — CID 155519836

About 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole

1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole (PubChem CID 155519836) has the molecular formula C₁₈H₁₂ClFN₄ and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole.

Molecular Properties

• Compound Name: 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole
• PubChem CID: 155519836
• Molecular Formula: C₁₈H₁₂ClFN₄
• Molecular Weight: 338.77 g/mol
• Exact Mass: 338.07
• IUPAC Name: 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole
• SMILES: Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)nc1
• InChI: InChI=1S/C18H12ClFN4/c19-13-6-8-15(16(20)9-13)12-5-7-14(21-10-12)11-24-18-4-2-1-3-17(18)22-23-24/h1-10H,11H2
• InChIKey: YJGHDEKNGIYWFB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.77
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole?

The IUPAC name of 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole (CID 155519836) is 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole.

What is the SMILES notation for 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole?

The canonical SMILES for 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole is Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)nc1.

What is the InChIKey of 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole?

The InChIKey is YJGHDEKNGIYWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4/c19-13-6-8-15(16(20)9-13)12-5-7-14(21-10-12)11-24-18-4-2-1-3-17(18)22-23-24/h1-10H,11H2.

What are the key properties of 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole?

1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole has a molecular weight of 338.77 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole is sourced from PubChem (CID 155519836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155519836 — identifiers, structure, computed properties (public domain)

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