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

C15H12BrFN4 — CID 82569464

IUPAC4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(-c3cc(F)cc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C15H12BrFN4/c16-11-6-10(7-12(17)8-11)15-19-14(20-21-15)5-9-1-3-13(18)4-2-9/h1-4,6-8H,5,18H2,(H,19,20,21)
InChIKeyAXCBUBZFEJQWMN-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.55
Rot. Bonds3

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

4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (PubChem CID 82569464) has the molecular formula C15H12BrFN4 and a molecular weight of 347.19 g/mol. Its IUPAC name is 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
PubChem CID82569464
Molecular FormulaC15H12BrFN4
Molecular Weight347.19 g/mol
Exact Mass346.02
IUPAC Name4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(-c3cc(F)cc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C15H12BrFN4/c16-11-6-10(7-12(17)8-11)15-19-14(20-21-15)5-9-1-3-13(18)4-2-9/h1-4,6-8H,5,18H2,(H,19,20,21)
InChIKeyAXCBUBZFEJQWMN-UHFFFAOYSA-N
XLogP3.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (CID 82569464) is 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is Nc1ccc(Cc2nc(-c3cc(F)cc(Br)c3)n[nH]2)cc1.
What is the InChIKey of 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The InChIKey is AXCBUBZFEJQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4/c16-11-6-10(7-12(17)8-11)15-19-14(20-21-15)5-9-1-3-13(18)4-2-9/h1-4,6-8H,5,18H2,(H,19,20,21).
What are the key properties of 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline has a molecular weight of 347.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is sourced from PubChem (CID 82569464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).