5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline

C15H12BrFN4 — CID 82569377

IUPAC5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
SMILESCc1ccc(-c2nc(-c3cc(F)cc(Br)c3)n[nH]2)cc1N
InChIInChI=1S/C15H12BrFN4/c1-8-2-3-9(6-13(8)18)14-19-15(21-20-14)10-4-11(16)7-12(17)5-10/h2-7H,18H2,1H3,(H,19,20,21)
InChIKeyVACVJOBEIIEIHD-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.93
Rot. Bonds2

About 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline

5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline (PubChem CID 82569377) has the molecular formula C15H12BrFN4 and a molecular weight of 347.19 g/mol. Its IUPAC name is 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
PubChem CID82569377
Molecular FormulaC15H12BrFN4
Molecular Weight347.19 g/mol
Exact Mass346.02
IUPAC Name5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
SMILESCc1ccc(-c2nc(-c3cc(F)cc(Br)c3)n[nH]2)cc1N
InChIInChI=1S/C15H12BrFN4/c1-8-2-3-9(6-13(8)18)14-19-15(21-20-14)10-4-11(16)7-12(17)5-10/h2-7H,18H2,1H3,(H,19,20,21)
InChIKeyVACVJOBEIIEIHD-UHFFFAOYSA-N
XLogP3.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline?
The IUPAC name of 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline (CID 82569377) is 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline.
What is the SMILES notation for 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline?
The canonical SMILES for 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline is Cc1ccc(-c2nc(-c3cc(F)cc(Br)c3)n[nH]2)cc1N.
What is the InChIKey of 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline?
The InChIKey is VACVJOBEIIEIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4/c1-8-2-3-9(6-13(8)18)14-19-15(21-20-14)10-4-11(16)7-12(17)5-10/h2-7H,18H2,1H3,(H,19,20,21).
What are the key properties of 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline?
5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline has a molecular weight of 347.19 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline is sourced from PubChem (CID 82569377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).