N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline

C₁₆H₁₅FN₄ — CID 43707229

About N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline

N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 43707229) has the molecular formula C₁₆H₁₅FN₄ and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline
• PubChem CID: 43707229
• Molecular Formula: C₁₆H₁₅FN₄
• Molecular Weight: 282.32 g/mol
• Exact Mass: 282.13
• IUPAC Name: N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline
• SMILES: Cn1cnnc1-c1ccccc1NCc1cccc(F)c1
• InChI: InChI=1S/C16H15FN4/c1-21-11-19-20-16(21)14-7-2-3-8-15(14)18-10-12-5-4-6-13(17)9-12/h2-9,11,18H,10H2,1H3
• InChIKey: SFEISXWMHVXYPN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.32
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline?

The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline (CID 43707229) is N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnnc1-c1ccccc1NCc1cccc(F)c1.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline?

The InChIKey is SFEISXWMHVXYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4/c1-21-11-19-20-16(21)14-7-2-3-8-15(14)18-10-12-5-4-6-13(17)9-12/h2-9,11,18H,10H2,1H3.

What are the key properties of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline?

N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 282.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 43707229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43707229 — identifiers, structure, computed properties (public domain)

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