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

C14H10BrFN4 — CID 82569255

IUPAC3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1cccc(-c2nc(-c3cc(F)cc(Br)c3)n[nH]2)c1
InChIInChI=1S/C14H10BrFN4/c15-10-4-9(5-11(16)7-10)14-18-13(19-20-14)8-2-1-3-12(17)6-8/h1-7H,17H2,(H,18,19,20)
InChIKeyWIGUEQVDSOYUTK-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.62
Rot. Bonds2

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

3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline (PubChem CID 82569255) has the molecular formula C14H10BrFN4 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
PubChem CID82569255
Molecular FormulaC14H10BrFN4
Molecular Weight333.16 g/mol
Exact Mass332.01
IUPAC Name3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1cccc(-c2nc(-c3cc(F)cc(Br)c3)n[nH]2)c1
InChIInChI=1S/C14H10BrFN4/c15-10-4-9(5-11(16)7-10)14-18-13(19-20-14)8-2-1-3-12(17)6-8/h1-7H,17H2,(H,18,19,20)
InChIKeyWIGUEQVDSOYUTK-UHFFFAOYSA-N
XLogP3.62
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.62
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 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline?
The IUPAC name of 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline (CID 82569255) is 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline?
The canonical SMILES for 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline is Nc1cccc(-c2nc(-c3cc(F)cc(Br)c3)n[nH]2)c1.
What is the InChIKey of 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline?
The InChIKey is WIGUEQVDSOYUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4/c15-10-4-9(5-11(16)7-10)14-18-13(19-20-14)8-2-1-3-12(17)6-8/h1-7H,17H2,(H,18,19,20).
What are the key properties of 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline?
3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline has a molecular weight of 333.16 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 82569255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).