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

C14H10BrFN4 — CID 82569290

IUPAC4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3cc(F)cc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C14H10BrFN4/c15-10-5-9(6-11(16)7-10)14-18-13(19-20-14)8-1-3-12(17)4-2-8/h1-7H,17H2,(H,18,19,20)
InChIKeyMQRAEJBRYRTVHE-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.62
Rot. Bonds2

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

4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline (PubChem CID 82569290) has the molecular formula C14H10BrFN4 and a molecular weight of 333.16 g/mol. Its IUPAC name is 4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
PubChem CID82569290
Molecular FormulaC14H10BrFN4
Molecular Weight333.16 g/mol
Exact Mass332.01
IUPAC Name4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3cc(F)cc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C14H10BrFN4/c15-10-5-9(6-11(16)7-10)14-18-13(19-20-14)8-1-3-12(17)4-2-8/h1-7H,17H2,(H,18,19,20)
InChIKeyMQRAEJBRYRTVHE-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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Related Compounds

3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
CID 82569258
3-(3-bromophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 918292
5-(4-fluorophenyl)-1H-1,2,4-triazol-3-amine;hydrochloride
CID 2858656
3-(4-bromophenyl)-5-(4-chlorophenyl)-1H-1,2,4-triazole
CID 141477531
2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 66487188
5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 66423613
4-(4-bromo-2,6-difluorophenyl)aniline
CID 178054531
2-(3-bromo-5-fluorophenyl)-4,6-dichloropyrimidine
CID 66423622
5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61353780
5-[5-(5-bromofuran-2-yl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
CID 43826436
2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487123
5-(3-bromophenyl)-1H-1,2,4-triazol-3-amine
CID 3734662

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline?
The IUPAC name of 4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline (CID 82569290) is 4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline.
What is the SMILES notation for 4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline?
The canonical SMILES for 4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline is Nc1ccc(-c2nc(-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]aniline?
The InChIKey is MQRAEJBRYRTVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4/c15-10-5-9(6-11(16)7-10)14-18-13(19-20-14)8-1-3-12(17)4-2-8/h1-7H,17H2,(H,18,19,20).
What are the key properties of 4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline?
4-[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 4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 82569290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).