[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

C12H12BrFN4 — CID 114020296

IUPAC[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(-c2ccc(F)c(Br)c2)n1C1CC1
InChIInChI=1S/C12H12BrFN4/c13-9-5-7(1-4-10(9)14)12-17-16-11(6-15)18(12)8-2-3-8/h1,4-5,8H,2-3,6,15H2
InChIKeyODYYGMZWISBTRC-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.64
Rot. Bonds3

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

[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 114020296) has the molecular formula C12H12BrFN4 and a molecular weight of 311.16 g/mol. Its IUPAC name is [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
PubChem CID114020296
Molecular FormulaC12H12BrFN4
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(-c2ccc(F)c(Br)c2)n1C1CC1
InChIInChI=1S/C12H12BrFN4/c13-9-5-7(1-4-10(9)14)12-17-16-11(6-15)18(12)8-2-3-8/h1,4-5,8H,2-3,6,15H2
InChIKeyODYYGMZWISBTRC-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine with MolForge

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

Launch Full Analysis

Related Compounds

[5-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593156
[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593096
[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593158
[5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 115944033
[5-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301594
3-(chloromethyl)-4-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazole
CID 113301980
[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192
3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 107958172
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dibromophenyl)-1,2,4-triazole
CID 107981254
[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593120

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (CID 114020296) is [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is NCc1nnc(-c2ccc(F)c(Br)c2)n1C1CC1.
What is the InChIKey of [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ODYYGMZWISBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4/c13-9-5-7(1-4-10(9)14)12-17-16-11(6-15)18(12)8-2-3-8/h1,4-5,8H,2-3,6,15H2.
What are the key properties of [5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 311.16 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-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 114020296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).