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

C12H14BrFN4 — CID 164902828

IUPAC1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCNC(C)c1nc(C)nn1-c1cccc(Br)c1F
InChIInChI=1S/C12H14BrFN4/c1-7(15-3)12-16-8(2)17-18(12)10-6-4-5-9(13)11(10)14/h4-7,15H,1-3H3
InChIKeyPWAZYTQAHOJAPK-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.76
Rot. Bonds3

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

1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine (PubChem CID 164902828) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine
PubChem CID164902828
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCNC(C)c1nc(C)nn1-c1cccc(Br)c1F
InChIInChI=1S/C12H14BrFN4/c1-7(15-3)12-16-8(2)17-18(12)10-6-4-5-9(13)11(10)14/h4-7,15H,1-3H3
InChIKeyPWAZYTQAHOJAPK-UHFFFAOYSA-N
XLogP2.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine 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 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine?
The IUPAC name of 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine (CID 164902828) is 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine?
The canonical SMILES for 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine is CNC(C)c1nc(C)nn1-c1cccc(Br)c1F.
What is the InChIKey of 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine?
The InChIKey is PWAZYTQAHOJAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-7(15-3)12-16-8(2)17-18(12)10-6-4-5-9(13)11(10)14/h4-7,15H,1-3H3.
What are the key properties of 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine?
1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine has a molecular weight of 313.17 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 164902828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).