4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline

C10H10BrFN4 — CID 116736356

IUPAC4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline
SMILESCc1nc(C)n(-c2cc(Br)c(F)cc2N)n1
InChIInChI=1S/C10H10BrFN4/c1-5-14-6(2)16(15-5)10-3-7(11)8(12)4-9(10)13/h3-4H,13H2,1-2H3
InChIKeyWMOKETHCJGDVBQ-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.37
Rot. Bonds1

About 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline

4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline (PubChem CID 116736356) has the molecular formula C10H10BrFN4 and a molecular weight of 285.12 g/mol. Its IUPAC name is 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline
PubChem CID116736356
Molecular FormulaC10H10BrFN4
Molecular Weight285.12 g/mol
Exact Mass284.01
IUPAC Name4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline
SMILESCc1nc(C)n(-c2cc(Br)c(F)cc2N)n1
InChIInChI=1S/C10H10BrFN4/c1-5-14-6(2)16(15-5)10-3-7(11)8(12)4-9(10)13/h3-4H,13H2,1-2H3
InChIKeyWMOKETHCJGDVBQ-UHFFFAOYSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonamide
CID 61347463
5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline
CID 66112125
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline
CID 116736349
[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine
CID 114879815
[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluorophenyl]methanamine
CID 55147553
4-bromo-5-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 116735269
1-(2-amino-5-bromo-4-fluorophenyl)pyrrolidine-3,4-diol
CID 106667362
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816257
4-bromo-2,5-difluoroaniline
CID 2773285
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 82795590
3-bromo-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenecarboximidamide
CID 82799867
4-bromo-2-(4-chloropyrazol-1-yl)-5-fluoroaniline
CID 116736353

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline (CID 116736356) is 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline is Cc1nc(C)n(-c2cc(Br)c(F)cc2N)n1.
What is the InChIKey of 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline?
The InChIKey is WMOKETHCJGDVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4/c1-5-14-6(2)16(15-5)10-3-7(11)8(12)4-9(10)13/h3-4H,13H2,1-2H3.
What are the key properties of 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline?
4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline has a molecular weight of 285.12 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline is sourced from PubChem (CID 116736356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).