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

C11H12BrFN4 — CID 99831907

IUPAC5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1cc(F)c(Br)cc1NCc1ncnn1C
InChIInChI=1S/C11H12BrFN4/c1-7-3-9(13)8(12)4-10(7)14-5-11-15-6-16-17(11)2/h3-4,6,14H,5H2,1-2H3
InChIKeyPDEDDYDEHWLMMI-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.64
Rot. Bonds3

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

5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 99831907) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID99831907
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1cc(F)c(Br)cc1NCc1ncnn1C
InChIInChI=1S/C11H12BrFN4/c1-7-3-9(13)8(12)4-10(7)14-5-11-15-6-16-17(11)2/h3-4,6,14H,5H2,1-2H3
InChIKeyPDEDDYDEHWLMMI-UHFFFAOYSA-N
XLogP2.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 99831907) is 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cc1cc(F)c(Br)cc1NCc1ncnn1C.
What is the InChIKey of 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is PDEDDYDEHWLMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c1-7-3-9(13)8(12)4-10(7)14-5-11-15-6-16-17(11)2/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 299.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 99831907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).